1-(3-butyl-5-nitrophenyl)-4-methylimidazole

C14H17N3O2 — CID 142426844

IUPAC1-(3-butyl-5-nitrophenyl)-4-methylimidazole
SMILESCCCCc1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-3-4-5-12-6-13(8-14(7-12)17(18)19)16-9-11(2)15-10-16/h6-10H,3-5H2,1-2H3
InChIKeyFGFMTCZUSOPLMI-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.43
Rot. Bonds5

About 1-(3-butyl-5-nitrophenyl)-4-methylimidazole

1-(3-butyl-5-nitrophenyl)-4-methylimidazole (PubChem CID 142426844) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3-butyl-5-nitrophenyl)-4-methylimidazole.

Molecular Properties

Compound Name1-(3-butyl-5-nitrophenyl)-4-methylimidazole
PubChem CID142426844
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(3-butyl-5-nitrophenyl)-4-methylimidazole
SMILESCCCCc1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-3-4-5-12-6-13(8-14(7-12)17(18)19)16-9-11(2)15-10-16/h6-10H,3-5H2,1-2H3
InChIKeyFGFMTCZUSOPLMI-UHFFFAOYSA-N
XLogP3.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-5-nitrophenyl)-4-methylimidazole?
The IUPAC name of 1-(3-butyl-5-nitrophenyl)-4-methylimidazole (CID 142426844) is 1-(3-butyl-5-nitrophenyl)-4-methylimidazole.
What is the SMILES notation for 1-(3-butyl-5-nitrophenyl)-4-methylimidazole?
The canonical SMILES for 1-(3-butyl-5-nitrophenyl)-4-methylimidazole is CCCCc1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-butyl-5-nitrophenyl)-4-methylimidazole?
The InChIKey is FGFMTCZUSOPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-5-12-6-13(8-14(7-12)17(18)19)16-9-11(2)15-10-16/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-(3-butyl-5-nitrophenyl)-4-methylimidazole?
1-(3-butyl-5-nitrophenyl)-4-methylimidazole has a molecular weight of 259.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-5-nitrophenyl)-4-methylimidazole is sourced from PubChem (CID 142426844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).