4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine

C12H17N — CID 91615402

IUPAC4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine
SMILES[H]/N=C/C(C)C=C(C)C1C=CC=CC1
InChIInChI=1S/C12H17N/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-6,8-10,12-13H,7H2,1-2H3/b11-8?,13-9+
InChIKeyLTCLMKBSHCFOFI-JGVUFJOKSA-N
MW175.28 g/mol
LogP3.35
Rot. Bonds3

About 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine

4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine (PubChem CID 91615402) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine
PubChem CID91615402
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine
SMILES[H]/N=C/C(C)C=C(C)C1C=CC=CC1
InChIInChI=1S/C12H17N/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-6,8-10,12-13H,7H2,1-2H3/b11-8?,13-9+
InChIKeyLTCLMKBSHCFOFI-JGVUFJOKSA-N
XLogP3.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-5-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 163700177
(2E,5E,8E,10E)-11-fluoro-3,4,6-trimethyldodeca-2,5,8,10-tetraen-1-imine
CID 143603539
(6Z)-2-ethyl-5-(trifluoromethyl)octa-4,6-dien-1-imine
CID 145644627
Cyclohexa-2,4-dien-1-ylmethanimine
CID 19375494
7-Bicyclo[4.2.0]octa-3,5-dienylmethanimine
CID 57147783
(2E)-3-propan-2-ylpenta-2,4-dien-1-imine
CID 58352423
(4Z)-N,5-dimethyl-2-prop-2-enylhepta-4,6-dien-1-imine
CID 87160355
[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
CID 88562249
(4-Methylcyclohexa-2,4-dien-1-yl)methanimine
CID 88562250
1-(4-Ethylcyclohexa-2,4-dien-1-yl)ethanimine
CID 88946462
(6Z,8Z)-4-propylundeca-6,8,10-trien-1-imine
CID 88960923
(Z)-4-ethenylhept-4-en-1-imine
CID 88992986

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine (CID 91615402) is 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine is [H]/N=C/C(C)C=C(C)C1C=CC=CC1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine?
The InChIKey is LTCLMKBSHCFOFI-JGVUFJOKSA-N. The full InChI is InChI=1S/C12H17N/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-6,8-10,12-13H,7H2,1-2H3/b11-8?,13-9+.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine?
4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine has a molecular weight of 175.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-1-imine is sourced from PubChem (CID 91615402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).