3-[(3,4-dicyanoanilino)methyl]benzoic acid

C16H11N3O2 — CID 107791372

IUPAC3-[(3,4-dicyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(NCc2cccc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H11N3O2/c17-8-13-4-5-15(7-14(13)9-18)19-10-11-2-1-3-12(6-11)16(20)21/h1-7,19H,10H2,(H,20,21)
InChIKeyLHAXKMHRAHYOEZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.74
Rot. Bonds4

About 3-[(3,4-dicyanoanilino)methyl]benzoic acid

3-[(3,4-dicyanoanilino)methyl]benzoic acid (PubChem CID 107791372) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(3,4-dicyanoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dicyanoanilino)methyl]benzoic acid
PubChem CID107791372
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name3-[(3,4-dicyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(NCc2cccc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H11N3O2/c17-8-13-4-5-15(7-14(13)9-18)19-10-11-2-1-3-12(6-11)16(20)21/h1-7,19H,10H2,(H,20,21)
InChIKeyLHAXKMHRAHYOEZ-UHFFFAOYSA-N
XLogP2.74
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
CID 103252357
3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
CID 107788654
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dicyanoanilino)methyl]benzoic acid?
The IUPAC name of 3-[(3,4-dicyanoanilino)methyl]benzoic acid (CID 107791372) is 3-[(3,4-dicyanoanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dicyanoanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dicyanoanilino)methyl]benzoic acid is N#Cc1ccc(NCc2cccc(C(=O)O)c2)cc1C#N.
What is the InChIKey of 3-[(3,4-dicyanoanilino)methyl]benzoic acid?
The InChIKey is LHAXKMHRAHYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-8-13-4-5-15(7-14(13)9-18)19-10-11-2-1-3-12(6-11)16(20)21/h1-7,19H,10H2,(H,20,21).
What are the key properties of 3-[(3,4-dicyanoanilino)methyl]benzoic acid?
3-[(3,4-dicyanoanilino)methyl]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dicyanoanilino)methyl]benzoic acid is sourced from PubChem (CID 107791372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).