3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid

C10H7ClN2O3 — CID 170887194

IUPAC3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C10H7ClN2O3/c11-5-1-6(8(14)3-9(15)16)10-7(2-5)12-4-13-10/h1-2,4H,3H2,(H,12,13)(H,15,16)
InChIKeyPUAWBLXHAHIPDR-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.87
Rot. Bonds3

About 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid

3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid (PubChem CID 170887194) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
PubChem CID170887194
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C10H7ClN2O3/c11-5-1-6(8(14)3-9(15)16)10-7(2-5)12-4-13-10/h1-2,4H,3H2,(H,12,13)(H,15,16)
InChIKeyPUAWBLXHAHIPDR-UHFFFAOYSA-N
XLogP1.87
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide
CID 6949903
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
6-chloro-N-[[1-[5-[(2-phenylacetyl)amino]pentyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 101273760
6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477
6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 156890014
6-chloro-1,5-dihydroimidazo[4,5-c]pyridin-4-one
CID 67212155
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
6-methoxy-1H-benzimidazole-4-carbonyl chloride
CID 130936731
1H-benzimidazole-4-carboxylic acid
CID 2771758
N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
CID 75452918
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid (CID 170887194) is 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1cc(Cl)cc2[nH]cnc12.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid?
The InChIKey is PUAWBLXHAHIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-5-1-6(8(14)3-9(15)16)10-7(2-5)12-4-13-10/h1-2,4H,3H2,(H,12,13)(H,15,16).
What are the key properties of 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid?
3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid has a molecular weight of 238.63 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170887194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).