7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid

C11H18N4O4 — CID 43517269

IUPAC7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCCCCC(=O)O
InChIInChI=1S/C11H18N4O4/c1-14-8-13-11(15(18)19)10(14)12-7-5-3-2-4-6-9(16)17/h8,12H,2-7H2,1H3,(H,16,17)
InChIKeyAOBJETQCTQWOFP-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.78
Rot. Bonds9

About 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid

7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid (PubChem CID 43517269) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid
PubChem CID43517269
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCCCCC(=O)O
InChIInChI=1S/C11H18N4O4/c1-14-8-13-11(15(18)19)10(14)12-7-5-3-2-4-6-9(16)17/h8,12H,2-7H2,1H3,(H,16,17)
InChIKeyAOBJETQCTQWOFP-UHFFFAOYSA-N
XLogP1.78
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic 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 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid (CID 43517269) is 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid is Cn1cnc([N+](=O)[O-])c1NCCCCCCC(=O)O.
What is the InChIKey of 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid?
The InChIKey is AOBJETQCTQWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-14-8-13-11(15(18)19)10(14)12-7-5-3-2-4-6-9(16)17/h8,12H,2-7H2,1H3,(H,16,17).
What are the key properties of 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid?
7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-5-nitroimidazol-4-yl)amino]heptanoic acid is sourced from PubChem (CID 43517269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).