[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium

C10H10ClN3O4P+ — CID 19759711

IUPAC[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
SMILESCc1c(Cl)cc2[nH]c(C(=O)O)nc2c1CN[P+](=O)O
InChIInChI=1S/C10H9ClN3O4P/c1-4-5(3-12-19(17)18)8-7(2-6(4)11)13-9(14-8)10(15)16/h2H,3H2,1H3,(H3-,12,13,14,15,16,17,18)/p+1
InChIKeyKVQGUHARUMVBGU-UHFFFAOYSA-O
MW302.63 g/mol
LogP1.96
Rot. Bonds4

About [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium

[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium (PubChem CID 19759711) has the molecular formula C10H10ClN3O4P+ and a molecular weight of 302.63 g/mol. Its IUPAC name is [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
PubChem CID19759711
Molecular FormulaC10H10ClN3O4P+
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
SMILESCc1c(Cl)cc2[nH]c(C(=O)O)nc2c1CN[P+](=O)O
InChIInChI=1S/C10H9ClN3O4P/c1-4-5(3-12-19(17)18)8-7(2-6(4)11)13-9(14-8)10(15)16/h2H,3H2,1H3,(H3-,12,13,14,15,16,17,18)/p+1
InChIKeyKVQGUHARUMVBGU-UHFFFAOYSA-O
XLogP1.96
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 51.96
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-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium?
The IUPAC name of [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium (CID 19759711) is [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium.
What is the SMILES notation for [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium?
The canonical SMILES for [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium is Cc1c(Cl)cc2[nH]c(C(=O)O)nc2c1CN[P+](=O)O.
What is the InChIKey of [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium?
The InChIKey is KVQGUHARUMVBGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9ClN3O4P/c1-4-5(3-12-19(17)18)8-7(2-6(4)11)13-9(14-8)10(15)16/h2H,3H2,1H3,(H3-,12,13,14,15,16,17,18)/p+1.
What are the key properties of [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium?
[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium has a molecular weight of 302.63 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium is sourced from PubChem (CID 19759711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).