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Chemical ID: 6610581

CN(C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N

Chemical ID:

6610581

Name [?]:

dimethylcarbamoylmethyl 4-amino-3-nitro-benzoate

SMILES [?]:

CN(C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N

InChi [?]:

InChI=1/C11H13N3O5/c1-13(2)10(15)6-19-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,6,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,11,12,15,6,10,13,14,4,8,19,2,16,5,9,17,18,7/E:(1,2)(17,18)/CRV:14.5/rA:19nCNCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃O₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.14085
Area:	465.591
Solvation:	-8.49893
Coulombic:	-63.4217

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	267.238
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	0.87
LogP (Chemaxon):	0.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value