6-(2-nitro-1H-imidazol-5-yl)hexanoic acid

C9H13N3O4 — CID 91620757

IUPAC6-(2-nitro-1H-imidazol-5-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H13N3O4/c13-8(14)5-3-1-2-4-7-6-10-9(11-7)12(15)16/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyIKZMKLKRYDIWFG-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.51
Rot. Bonds7

About 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid

6-(2-nitro-1H-imidazol-5-yl)hexanoic acid (PubChem CID 91620757) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-nitro-1H-imidazol-5-yl)hexanoic acid
PubChem CID91620757
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name6-(2-nitro-1H-imidazol-5-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H13N3O4/c13-8(14)5-3-1-2-4-7-6-10-9(11-7)12(15)16/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyIKZMKLKRYDIWFG-UHFFFAOYSA-N
XLogP1.51
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid?
The IUPAC name of 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid (CID 91620757) is 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid.
What is the SMILES notation for 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid?
The canonical SMILES for 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid is O=C(O)CCCCCc1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid?
The InChIKey is IKZMKLKRYDIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-8(14)5-3-1-2-4-7-6-10-9(11-7)12(15)16/h6H,1-5H2,(H,10,11)(H,13,14).
What are the key properties of 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid?
6-(2-nitro-1H-imidazol-5-yl)hexanoic acid has a molecular weight of 227.22 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitro-1H-imidazol-5-yl)hexanoic acid is sourced from PubChem (CID 91620757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).