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Chemical ID: 4623702

Chemical ID:

4623702

Name [?]:

methyl 5-[(2-nitrophenoxy)methyl]furan-2-carboxylate

SMILES [?]:

COC(=O)c1ccc(o1)COc2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C13H11NO6/c1-18-13(15)12-7-6-9(20-12)8-19-11-5-3-2-4-10(11)14(16)17/h2-7H,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,7,6,10,8,17,12,5,3,18,4,19,20,2,11,9/E:(16,17)/CRV:14.5/rA:20nCOCOCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁NO₆
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	0.469923
Area:	472.247
Solvation:	-11.3363
Coulombic:	-45.8417

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	277.23
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.06
LogP (Chemaxon):	1.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value