2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid

C13H12N4O2 — CID 114022725

IUPAC2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid
SMILESCn1cnc(-c2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C13H12N4O2/c1-16-6-10(14-8-16)13-15-9-4-2-3-5-11(9)17(13)7-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyVWVOUIBJJAHHQU-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid

2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid (PubChem CID 114022725) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid
PubChem CID114022725
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid
SMILESCn1cnc(-c2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C13H12N4O2/c1-16-6-10(14-8-16)13-15-9-4-2-3-5-11(9)17(13)7-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyVWVOUIBJJAHHQU-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-(2-methylbenzimidazol-1-yl)acetic acid
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CID 106753326
2-[2-(2-methylphenyl)benzimidazol-1-yl]acetic acid
CID 43349122
2-[2-(3-ethyl-1-methylpyrazol-5-yl)benzimidazol-1-yl]acetic acid
CID 66122497
2-[2-(5-methylthiophen-2-yl)benzimidazol-1-yl]acetic acid
CID 43168780
2-[2-(4,5-dimethylthiophen-2-yl)benzimidazol-1-yl]acetic acid
CID 65238724
2-[2-(2-chloro-4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 106861835
2-[2-(2-methoxynaphthalen-1-yl)benzimidazol-1-yl]acetic acid
CID 20989602
2-[2-(furan-3-yl)benzimidazol-1-yl]acetic acid
CID 43349125
2-[2-[4-(3,5-dimethylphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683212
2-[2-(3-ethoxy-4-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20994244

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid (CID 114022725) is 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid is Cn1cnc(-c2nc3ccccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid?
The InChIKey is VWVOUIBJJAHHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-6-10(14-8-16)13-15-9-4-2-3-5-11(9)17(13)7-12(18)19/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid?
2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 114022725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).