(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid

C9H9ClN3O4P — CID 19759730

IUPAC(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid
SMILESNC(=O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C9H9ClN3O4P/c10-5-1-4(3-18(15,16)17)7-6(2-5)12-9(13-7)8(11)14/h1-2H,3H2,(H2,11,14)(H,12,13)(H2,15,16,17)
InChIKeyLZOFMVWVUSKNEI-UHFFFAOYSA-N
MW289.62 g/mol
LogP0.99
Rot. Bonds3

About (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid

(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid (PubChem CID 19759730) has the molecular formula C9H9ClN3O4P and a molecular weight of 289.62 g/mol. Its IUPAC name is (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid
PubChem CID19759730
Molecular FormulaC9H9ClN3O4P
Molecular Weight289.62 g/mol
Exact Mass289.00
IUPAC Name(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid
SMILESNC(=O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C9H9ClN3O4P/c10-5-1-4(3-18(15,16)17)7-6(2-5)12-9(13-7)8(11)14/h1-2H,3H2,(H2,11,14)(H,12,13)(H2,15,16,17)
InChIKeyLZOFMVWVUSKNEI-UHFFFAOYSA-N
XLogP0.99
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.62
LogP ≤ 50.99
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 (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid?
The IUPAC name of (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid (CID 19759730) is (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid.
What is the SMILES notation for (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid?
The canonical SMILES for (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid is NC(=O)c1nc2c(CP(=O)(O)O)cc(Cl)cc2[nH]1.
What is the InChIKey of (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid?
The InChIKey is LZOFMVWVUSKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN3O4P/c10-5-1-4(3-18(15,16)17)7-6(2-5)12-9(13-7)8(11)14/h1-2H,3H2,(H2,11,14)(H,12,13)(H2,15,16,17).
What are the key properties of (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid?
(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid has a molecular weight of 289.62 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid is sourced from PubChem (CID 19759730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).