4-[(2-cyanoacetyl)amino]benzoic acid

C10H8N2O3 — CID 857628

IUPAC4-[(2-cyanoacetyl)amino]benzoic acid
SMILESN#CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-3-1-7(2-4-8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyFKEVVYBTPHMLAT-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.24
Rot. Bonds3

About 4-[(2-cyanoacetyl)amino]benzoic acid

4-[(2-cyanoacetyl)amino]benzoic acid (PubChem CID 857628) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]benzoic acid
PubChem CID857628
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name4-[(2-cyanoacetyl)amino]benzoic acid
SMILESN#CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-3-1-7(2-4-8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyFKEVVYBTPHMLAT-UHFFFAOYSA-N
XLogP1.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
2-cyano-N-[4-(4-hydroxybenzoyl)phenyl]acetamide
CID 168522198
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462
2-cyano-N-[4-(2-phenylethyl)phenyl]acetamide;ethane
CID 145019649
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
CID 168520060
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122
4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
CID 168521355

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]benzoic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]benzoic acid (CID 857628) is 4-[(2-cyanoacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]benzoic acid is N#CCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]benzoic acid?
The InChIKey is FKEVVYBTPHMLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-3-1-7(2-4-8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 4-[(2-cyanoacetyl)amino]benzoic acid?
4-[(2-cyanoacetyl)amino]benzoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]benzoic acid is sourced from PubChem (CID 857628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).