2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole

C11H15N3O2 — CID 13419731

IUPAC2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1C=C1CCCCC1
InChIInChI=1S/C11H15N3O2/c1-13-10(12-8-11(13)14(15)16)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyWFYWQXQYUIZWSY-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.68
Rot. Bonds2

About 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole

2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole (PubChem CID 13419731) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
PubChem CID13419731
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1C=C1CCCCC1
InChIInChI=1S/C11H15N3O2/c1-13-10(12-8-11(13)14(15)16)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyWFYWQXQYUIZWSY-UHFFFAOYSA-N
XLogP2.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.68
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 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole?
The IUPAC name of 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole (CID 13419731) is 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1C=C1CCCCC1.
What is the InChIKey of 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole?
The InChIKey is WFYWQXQYUIZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-10(12-8-11(13)14(15)16)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole?
2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole has a molecular weight of 221.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole is sourced from PubChem (CID 13419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).