1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole

C10H13N3O2 — CID 10242116

IUPAC1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1C1C=CCCC1
InChIInChI=1S/C10H13N3O2/c1-8-11-10(13(14)15)7-12(8)9-5-3-2-4-6-9/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBXVMGWVDYIEHEE-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.38
Rot. Bonds2

About 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole

1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole (PubChem CID 10242116) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole
PubChem CID10242116
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1C1C=CCCC1
InChIInChI=1S/C10H13N3O2/c1-8-11-10(13(14)15)7-12(8)9-5-3-2-4-6-9/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBXVMGWVDYIEHEE-UHFFFAOYSA-N
XLogP2.38
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole?
The IUPAC name of 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole (CID 10242116) is 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1C1C=CCCC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole?
The InChIKey is BXVMGWVDYIEHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-8-11-10(13(14)15)7-12(8)9-5-3-2-4-6-9/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole?
1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole has a molecular weight of 207.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-2-methyl-4-nitroimidazole is sourced from PubChem (CID 10242116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).