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

C9H8ClN2O5P — CID 19759683

IUPAC6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C9H8ClN2O5P/c10-5-1-4(3-18(15,16)17)7-6(2-5)11-8(12-7)9(13)14/h1-2H,3H2,(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyRVSKQOWDTQWMRM-UHFFFAOYSA-N
MW290.60 g/mol
LogP1.59
Rot. Bonds3

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

6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid (PubChem CID 19759683) has the molecular formula C9H8ClN2O5P and a molecular weight of 290.60 g/mol. Its IUPAC name is 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid
PubChem CID19759683
Molecular FormulaC9H8ClN2O5P
Molecular Weight290.60 g/mol
Exact Mass289.99
IUPAC Name6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C9H8ClN2O5P/c10-5-1-4(3-18(15,16)17)7-6(2-5)11-8(12-7)9(13)14/h1-2H,3H2,(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyRVSKQOWDTQWMRM-UHFFFAOYSA-N
XLogP1.59
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.60
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid (CID 19759683) is 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid is O=C(O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid?
The InChIKey is RVSKQOWDTQWMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN2O5P/c10-5-1-4(3-18(15,16)17)7-6(2-5)11-8(12-7)9(13)14/h1-2H,3H2,(H,11,12)(H,13,14)(H2,15,16,17).
What are the key properties of 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid?
6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid has a molecular weight of 290.60 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 19759683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).