4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid

C12H11ClN2O4 — CID 19759728

IUPAC4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)CCCc1cc(Cl)cc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C12H11ClN2O4/c13-7-4-6(2-1-3-9(16)17)10-8(5-7)14-11(15-10)12(18)19/h4-5H,1-3H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDSKCWYBDMMJUTA-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.32
Rot. Bonds5

About 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid

4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid (PubChem CID 19759728) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid
PubChem CID19759728
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)CCCc1cc(Cl)cc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C12H11ClN2O4/c13-7-4-6(2-1-3-9(16)17)10-8(5-7)14-11(15-10)12(18)19/h4-5H,1-3H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDSKCWYBDMMJUTA-UHFFFAOYSA-N
XLogP2.32
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid (CID 19759728) is 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid is O=C(O)CCCc1cc(Cl)cc2[nH]c(C(=O)O)nc12.
What is the InChIKey of 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid?
The InChIKey is DSKCWYBDMMJUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c13-7-4-6(2-1-3-9(16)17)10-8(5-7)14-11(15-10)12(18)19/h4-5H,1-3H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid?
4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid has a molecular weight of 282.68 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-6-chloro-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 19759728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).