[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid

C10H12N3O4P — CID 139908110

IUPAC[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
SMILESO=C(Cc1nc2ccccc2[nH]1)NCP(=O)(O)O
InChIInChI=1S/C10H12N3O4P/c14-10(11-6-18(15,16)17)5-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6H2,(H,11,14)(H,12,13)(H2,15,16,17)
InChIKeySMSFJAVPHBMHML-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.36
Rot. Bonds4

About [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid

[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid (PubChem CID 139908110) has the molecular formula C10H12N3O4P and a molecular weight of 269.20 g/mol. Its IUPAC name is [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
PubChem CID139908110
Molecular FormulaC10H12N3O4P
Molecular Weight269.20 g/mol
Exact Mass269.06
IUPAC Name[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
SMILESO=C(Cc1nc2ccccc2[nH]1)NCP(=O)(O)O
InChIInChI=1S/C10H12N3O4P/c14-10(11-6-18(15,16)17)5-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6H2,(H,11,14)(H,12,13)(H2,15,16,17)
InChIKeySMSFJAVPHBMHML-UHFFFAOYSA-N
XLogP0.36
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.36
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

2-(1H-benzimidazol-2-yl)-N-butylacetamide
CID 3852846
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
2-(1H-benzimidazol-2-yl)-N-pentylacetamide
CID 67833301
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
(1H-benzimidazol-2-ylamino)methylphosphonic acid
CID 57013853
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 5297042
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-thiophen-3-ylacetamide
CID 43229184
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
1-(1H-benzimidazol-2-ylmethyl)-3-propylurea
CID 47120671

Frequently Asked Questions

What is the IUPAC name of [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid?
The IUPAC name of [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid (CID 139908110) is [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid.
What is the SMILES notation for [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid?
The canonical SMILES for [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid is O=C(Cc1nc2ccccc2[nH]1)NCP(=O)(O)O.
What is the InChIKey of [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid?
The InChIKey is SMSFJAVPHBMHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3O4P/c14-10(11-6-18(15,16)17)5-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6H2,(H,11,14)(H,12,13)(H2,15,16,17).
What are the key properties of [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid?
[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid has a molecular weight of 269.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid is sourced from PubChem (CID 139908110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).