[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate

C9H14N2O7P2 — CID 87788958

IUPAC[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
SMILESCC(c1nc2ccccc2[nH]1)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C9H12N2O6P2.H2O/c1-9(18(12,13)14,19(15,16)17)8-10-6-4-2-3-5-7(6)11-8;/h2-5H,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17);1H2
InChIKeyAMAXPLFBOKXHAR-UHFFFAOYSA-N
MW324.17 g/mol
LogP0.27
Rot. Bonds3

About [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate

[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate (PubChem CID 87788958) has the molecular formula C9H14N2O7P2 and a molecular weight of 324.17 g/mol. Its IUPAC name is [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate.

Molecular Properties

Compound Name[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
PubChem CID87788958
Molecular FormulaC9H14N2O7P2
Molecular Weight324.17 g/mol
Exact Mass324.03
IUPAC Name[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
SMILESCC(c1nc2ccccc2[nH]1)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C9H12N2O6P2.H2O/c1-9(18(12,13)14,19(15,16)17)8-10-6-4-2-3-5-7(6)11-8;/h2-5H,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17);1H2
InChIKeyAMAXPLFBOKXHAR-UHFFFAOYSA-N
XLogP0.27
TPSA175.24 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
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[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid
CID 123474633
2-[2-(2-fluorophenyl)propan-2-yl]-1H-benzimidazole
CID 149030200
2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)
CID 88707489
1H-benzimidazol-2-yl dihydrogen phosphate
CID 174491341
N-tert-butyl-1H-benzimidazol-2-amine
CID 54040021
1H-benzimidazol-2-yl(difluoro)methanesulfonate
CID 5047631
[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phosphonic acid
CID 23453413
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
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CID 21114230
naphthalene-1,5-disulfonic acid;bis(2-(trifluoromethyl)-1H-benzimidazole)
CID 171929578

Frequently Asked Questions

What is the IUPAC name of [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate?
The IUPAC name of [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate (CID 87788958) is [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate.
What is the SMILES notation for [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate?
The canonical SMILES for [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate is CC(c1nc2ccccc2[nH]1)(P(=O)(O)O)P(=O)(O)O.O.
What is the InChIKey of [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate?
The InChIKey is AMAXPLFBOKXHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6P2.H2O/c1-9(18(12,13)14,19(15,16)17)8-10-6-4-2-3-5-7(6)11-8;/h2-5H,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17);1H2.
What are the key properties of [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate?
[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate has a molecular weight of 324.17 g/mol, XLogP of 0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate is sourced from PubChem (CID 87788958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).