3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid

C16H15N2O2+ — CID 2382922

IUPAC3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C16H14N2O2/c19-16(20)11-10-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1
InChIKeyDTOHJQTXBPSUKB-UHFFFAOYSA-O
MW267.31 g/mol
LogP2.46
Rot. Bonds4

About 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid

3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid (PubChem CID 2382922) has the molecular formula C16H15N2O2+ and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid
PubChem CID2382922
Molecular FormulaC16H15N2O2+
Molecular Weight267.31 g/mol
Exact Mass267.11
IUPAC Name3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C16H14N2O2/c19-16(20)11-10-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1
InChIKeyDTOHJQTXBPSUKB-UHFFFAOYSA-O
XLogP2.46
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid?
The IUPAC name of 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid (CID 2382922) is 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid?
The canonical SMILES for 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid is O=C(O)CCc1[nH]c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid?
The InChIKey is DTOHJQTXBPSUKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)11-10-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1.
What are the key properties of 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid?
3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid is sourced from PubChem (CID 2382922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).