(1H-benzimidazol-2-ylamino)methylphosphonic acid

C8H10N3O3P — CID 57013853

IUPAC(1H-benzimidazol-2-ylamino)methylphosphonic acid
SMILESO=P(O)(O)CNc1nc2ccccc2[nH]1
InChIInChI=1S/C8H10N3O3P/c12-15(13,14)5-9-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYIVORIDQCOEOV-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.11
Rot. Bonds3

About (1H-benzimidazol-2-ylamino)methylphosphonic acid

(1H-benzimidazol-2-ylamino)methylphosphonic acid (PubChem CID 57013853) has the molecular formula C8H10N3O3P and a molecular weight of 227.16 g/mol. Its IUPAC name is (1H-benzimidazol-2-ylamino)methylphosphonic acid.

Molecular Properties

Compound Name(1H-benzimidazol-2-ylamino)methylphosphonic acid
PubChem CID57013853
Molecular FormulaC8H10N3O3P
Molecular Weight227.16 g/mol
Exact Mass227.05
IUPAC Name(1H-benzimidazol-2-ylamino)methylphosphonic acid
SMILESO=P(O)(O)CNc1nc2ccccc2[nH]1
InChIInChI=1S/C8H10N3O3P/c12-15(13,14)5-9-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYIVORIDQCOEOV-UHFFFAOYSA-N
XLogP1.11
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
1-amino-3-(1H-benzimidazol-2-ylamino)propan-2-one
CID 157412307
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
CID 139908110
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
N-(2-chloroprop-2-enyl)-1H-benzimidazol-2-amine
CID 115865665
4-[(1H-benzimidazol-2-ylamino)methyl]phenol
CID 83296982
(2R)-1-(1H-benzimidazol-2-ylamino)propan-2-ol
CID 2392362
N-prop-2-enyl-1H-benzimidazol-2-amine
CID 11171255
N-[[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]methyl]-1H-benzimidazol-2-amine
CID 101271136
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576

Frequently Asked Questions

What is the IUPAC name of (1H-benzimidazol-2-ylamino)methylphosphonic acid?
The IUPAC name of (1H-benzimidazol-2-ylamino)methylphosphonic acid (CID 57013853) is (1H-benzimidazol-2-ylamino)methylphosphonic acid.
What is the SMILES notation for (1H-benzimidazol-2-ylamino)methylphosphonic acid?
The canonical SMILES for (1H-benzimidazol-2-ylamino)methylphosphonic acid is O=P(O)(O)CNc1nc2ccccc2[nH]1.
What is the InChIKey of (1H-benzimidazol-2-ylamino)methylphosphonic acid?
The InChIKey is PYIVORIDQCOEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O3P/c12-15(13,14)5-9-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (1H-benzimidazol-2-ylamino)methylphosphonic acid?
(1H-benzimidazol-2-ylamino)methylphosphonic acid has a molecular weight of 227.16 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1H-benzimidazol-2-ylamino)methylphosphonic acid is sourced from PubChem (CID 57013853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).