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Chemical ID: 4672586

CCOC(=O)C1=C(NC(=O)NC1c2ccccc2[N+](=O)[O-])C

Chemical ID:

4672586

Name [?]:

ethyl 4-methyl-6-(2-nitrophenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=O)NC1c2ccccc2[N+](=O)[O-])C

InChi [?]:

InChI=1/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19)

InChi Info:

AuxInfo=1/1/N:1,22,2,15,16,14,17,7,13,18,6,12,4,9,8,11,19,5,10,20,21,3/E:(20,21)/CRV:17.5/rA:22cCCOCOCCNCONCCCCCCCN+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₃O₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	4.99941
Area:	462.105
Solvation:	-6.55322
Coulombic:	-66.6029

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	305.286
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.11
LogP (Chemaxon):	0.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value