phosphonooxymethyl 3H-benzimidazole-5-carboxylate

C9H9N2O6P — CID 176653374

IUPACphosphonooxymethyl 3H-benzimidazole-5-carboxylate
SMILESO=C(OCOP(=O)(O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H9N2O6P/c12-9(16-5-17-18(13,14)15)6-1-2-7-8(3-6)11-4-10-7/h1-4H,5H2,(H,10,11)(H2,13,14,15)
InChIKeyRTOAMDSHPKENOR-UHFFFAOYSA-N
MW272.15 g/mol
LogP0.79
Rot. Bonds4

About phosphonooxymethyl 3H-benzimidazole-5-carboxylate

phosphonooxymethyl 3H-benzimidazole-5-carboxylate (PubChem CID 176653374) has the molecular formula C9H9N2O6P and a molecular weight of 272.15 g/mol. Its IUPAC name is phosphonooxymethyl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namephosphonooxymethyl 3H-benzimidazole-5-carboxylate
PubChem CID176653374
Molecular FormulaC9H9N2O6P
Molecular Weight272.15 g/mol
Exact Mass272.02
IUPAC Namephosphonooxymethyl 3H-benzimidazole-5-carboxylate
SMILESO=C(OCOP(=O)(O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H9N2O6P/c12-9(16-5-17-18(13,14)15)6-1-2-7-8(3-6)11-4-10-7/h1-4H,5H2,(H,10,11)(H2,13,14,15)
InChIKeyRTOAMDSHPKENOR-UHFFFAOYSA-N
XLogP0.79
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
2-(3H-benzimidazole-5-carbonylamino)oxyacetic acid
CID 63913822
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
CID 18847497
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl 3H-benzimidazole-5-carboxylate?
The IUPAC name of phosphonooxymethyl 3H-benzimidazole-5-carboxylate (CID 176653374) is phosphonooxymethyl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for phosphonooxymethyl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for phosphonooxymethyl 3H-benzimidazole-5-carboxylate is O=C(OCOP(=O)(O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of phosphonooxymethyl 3H-benzimidazole-5-carboxylate?
The InChIKey is RTOAMDSHPKENOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O6P/c12-9(16-5-17-18(13,14)15)6-1-2-7-8(3-6)11-4-10-7/h1-4H,5H2,(H,10,11)(H2,13,14,15).
What are the key properties of phosphonooxymethyl 3H-benzimidazole-5-carboxylate?
phosphonooxymethyl 3H-benzimidazole-5-carboxylate has a molecular weight of 272.15 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 176653374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).