2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid

C13H10N4O3 — CID 23373443

IUPAC2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid
SMILESN#CCn1cnc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C13H10N4O3/c14-5-6-17-7-11(15-8-17)16-12(18)9-3-1-2-4-10(9)13(19)20/h1-4,7-8H,6H2,(H,16,18)(H,19,20)
InChIKeyKDMUSWLVVMMRCT-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.36
Rot. Bonds4

About 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid

2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid (PubChem CID 23373443) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid
PubChem CID23373443
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid
SMILESN#CCn1cnc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C13H10N4O3/c14-5-6-17-7-11(15-8-17)16-12(18)9-3-1-2-4-10(9)13(19)20/h1-4,7-8H,6H2,(H,16,18)(H,19,20)
InChIKeyKDMUSWLVVMMRCT-UHFFFAOYSA-N
XLogP1.36
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
CID 23373448
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
CID 23373469
6-[(2-hydroxybenzoyl)amino]pyridine-3-carboxylic acid
CID 61317349
CID 66717184
CID 66717184
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
CID 590819
2-(benzimidazol-1-ylcarbamoyl)benzoic acid
CID 134107318
2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid
CID 23797836
2-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]benzoic acid
CID 90451425
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
2-(pyrimidin-5-ylcarbamoyl)benzoic acid
CID 107587534

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid (CID 23373443) is 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid is N#CCn1cnc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid?
The InChIKey is KDMUSWLVVMMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c14-5-6-17-7-11(15-8-17)16-12(18)9-3-1-2-4-10(9)13(19)20/h1-4,7-8H,6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid?
2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 23373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).