4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid

C11H11N3O4 — CID 1093223

IUPAC4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H11N3O4/c15-11(16)3-1-2-10-12-8-5-4-7(14(17)18)6-9(8)13-10/h4-6H,1-3H2,(H,12,13)(H,15,16)
InChIKeyIEODTOLGLBSUCD-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.88
Rot. Bonds5

About 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid

4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid (PubChem CID 1093223) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
PubChem CID1093223
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H11N3O4/c15-11(16)3-1-2-10-12-8-5-4-7(14(17)18)6-9(8)13-10/h4-6H,1-3H2,(H,12,13)(H,15,16)
InChIKeyIEODTOLGLBSUCD-UHFFFAOYSA-N
XLogP1.88
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid
CID 141392969
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide
CID 144739652

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid (CID 1093223) is 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid is O=C(O)CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is IEODTOLGLBSUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-11(16)3-1-2-10-12-8-5-4-7(14(17)18)6-9(8)13-10/h4-6H,1-3H2,(H,12,13)(H,15,16).
What are the key properties of 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid?
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 1093223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).