butyl 4-(4-nitroimidazol-1-yl)benzoate

C14H15N3O4 — CID 53231760

IUPACbutyl 4-(4-nitroimidazol-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H15N3O4/c1-2-3-8-21-14(18)11-4-6-12(7-5-11)16-9-13(15-10-16)17(19)20/h4-7,9-10H,2-3,8H2,1H3
InChIKeyUFWMCITVHKTFEY-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.74
Rot. Bonds6

About butyl 4-(4-nitroimidazol-1-yl)benzoate

butyl 4-(4-nitroimidazol-1-yl)benzoate (PubChem CID 53231760) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is butyl 4-(4-nitroimidazol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-nitroimidazol-1-yl)benzoate
PubChem CID53231760
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namebutyl 4-(4-nitroimidazol-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H15N3O4/c1-2-3-8-21-14(18)11-4-6-12(7-5-11)16-9-13(15-10-16)17(19)20/h4-7,9-10H,2-3,8H2,1H3
InChIKeyUFWMCITVHKTFEY-UHFFFAOYSA-N
XLogP2.74
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
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 butyl 4-(4-nitroimidazol-1-yl)benzoate 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 butyl 4-(4-nitroimidazol-1-yl)benzoate?
The IUPAC name of butyl 4-(4-nitroimidazol-1-yl)benzoate (CID 53231760) is butyl 4-(4-nitroimidazol-1-yl)benzoate.
What is the SMILES notation for butyl 4-(4-nitroimidazol-1-yl)benzoate?
The canonical SMILES for butyl 4-(4-nitroimidazol-1-yl)benzoate is CCCCOC(=O)c1ccc(-n2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 4-(4-nitroimidazol-1-yl)benzoate?
The InChIKey is UFWMCITVHKTFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-3-8-21-14(18)11-4-6-12(7-5-11)16-9-13(15-10-16)17(19)20/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of butyl 4-(4-nitroimidazol-1-yl)benzoate?
butyl 4-(4-nitroimidazol-1-yl)benzoate has a molecular weight of 289.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-nitroimidazol-1-yl)benzoate is sourced from PubChem (CID 53231760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).