2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene

C12H17NO2 — CID 155679321

IUPAC2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene
SMILESC=C(C)CCC1([N+](=O)[O-])C=C(C)C=CC1
InChIInChI=1S/C12H17NO2/c1-10(2)6-8-12(13(14)15)7-4-5-11(3)9-12/h4-5,9H,1,6-8H2,2-3H3
InChIKeySYAFVBHIUCVDTM-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.26
Rot. Bonds4

About 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene

2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene (PubChem CID 155679321) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene
PubChem CID155679321
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene
SMILESC=C(C)CCC1([N+](=O)[O-])C=C(C)C=CC1
InChIInChI=1S/C12H17NO2/c1-10(2)6-8-12(13(14)15)7-4-5-11(3)9-12/h4-5,9H,1,6-8H2,2-3H3
InChIKeySYAFVBHIUCVDTM-UHFFFAOYSA-N
XLogP3.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene 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 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene (CID 155679321) is 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene is C=C(C)CCC1([N+](=O)[O-])C=C(C)C=CC1.
What is the InChIKey of 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene?
The InChIKey is SYAFVBHIUCVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(2)6-8-12(13(14)15)7-4-5-11(3)9-12/h4-5,9H,1,6-8H2,2-3H3.
What are the key properties of 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene?
2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene has a molecular weight of 207.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbut-3-enyl)-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 155679321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).