2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid

C12H9ClN2O2 — CID 82332489

IUPAC2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid
SMILESC#CCn1c(CC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C12H9ClN2O2/c1-2-5-15-10-4-3-8(13)6-9(10)14-11(15)7-12(16)17/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyAPYHNQWIYZNKGH-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.95
Rot. Bonds3

About 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid

2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid (PubChem CID 82332489) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid
PubChem CID82332489
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid
SMILESC#CCn1c(CC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C12H9ClN2O2/c1-2-5-15-10-4-3-8(13)6-9(10)14-11(15)7-12(16)17/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyAPYHNQWIYZNKGH-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
2-[5-chloro-2-(hydroxymethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 82332690
3-(2-amino-5-chlorobenzimidazol-1-yl)propanoic acid
CID 82359358
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664
5-chloro-1-ethylbenzimidazole-2-carboxylic acid
CID 130659632
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84640275
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
2-[6-chloro-2-[(2,5-dichlorophenyl)methyl]benzimidazol-1-yl]acetic acid
CID 90098433
2-[5-chloro-2-(diethylaminomethyl)benzimidazol-1-yl]acetonitrile
CID 82311164
4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
CID 82332544

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid (CID 82332489) is 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid is C#CCn1c(CC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid?
The InChIKey is APYHNQWIYZNKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-2-5-15-10-4-3-8(13)6-9(10)14-11(15)7-12(16)17/h1,3-4,6H,5,7H2,(H,16,17).
What are the key properties of 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid?
2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid has a molecular weight of 248.67 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid is sourced from PubChem (CID 82332489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).