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

C15H11N3O4 — CID 82144952

IUPAC2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C15H11N3O4/c19-14(20)9-17-13-4-2-1-3-12(13)16-15(17)10-5-7-11(8-6-10)18(21)22/h1-8H,9H2,(H,19,20)
InChIKeyXCWZLHKYHDKMSW-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.70
Rot. Bonds4

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

2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid (PubChem CID 82144952) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
PubChem CID82144952
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C15H11N3O4/c19-14(20)9-17-13-4-2-1-3-12(13)16-15(17)10-5-7-11(8-6-10)18(21)22/h1-8H,9H2,(H,19,20)
InChIKeyXCWZLHKYHDKMSW-UHFFFAOYSA-N
XLogP2.70
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
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-(1H-pyrazol-4-yl)benzimidazol-1-yl]acetic acid
CID 63078726
2-[2-(4-bromo-3-chlorophenyl)benzimidazol-1-yl]acetic acid
CID 81291998
2-[2-[4-(2-methoxyphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683022
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703
2-[2-(2-methyl-4-pyridinyl)benzimidazol-1-yl]acetic acid
CID 106753326
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
CID 123439643
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid (CID 82144952) is 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid?
The InChIKey is XCWZLHKYHDKMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14(20)9-17-13-4-2-1-3-12(13)16-15(17)10-5-7-11(8-6-10)18(21)22/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid?
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid has a molecular weight of 297.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 82144952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).