4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine

C13H12N+ — CID 100944532

IUPAC4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(c2cccc(C)c2)=C[CH+]1
InChIInChI=1S/C13H12N/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11/h2-9,14H,1H3/q+1
InChIKeyJQWRPRCJEOVTTA-UHFFFAOYSA-N
MW182.25 g/mol
LogP3.17
Rot. Bonds1

About 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine

4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine (PubChem CID 100944532) has the molecular formula C13H12N+ and a molecular weight of 182.25 g/mol. Its IUPAC name is 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine
PubChem CID100944532
Molecular FormulaC13H12N+
Molecular Weight182.25 g/mol
Exact Mass182.10
IUPAC Name4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(c2cccc(C)c2)=C[CH+]1
InChIInChI=1S/C13H12N/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11/h2-9,14H,1H3/q+1
InChIKeyJQWRPRCJEOVTTA-UHFFFAOYSA-N
XLogP3.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
6-(3-methylphenyl)-3H-azepine
CID 143731473
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
ethane;1-methyl-3-phenylbenzene
CID 142040878
2-methyl-4-(3-methylphenyl)-1H-diazete
CID 142472008
methanamine;1-methyl-3-phenylbenzene
CID 145414985
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine (CID 100944532) is 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(c2cccc(C)c2)=C[CH+]1.
What is the InChIKey of 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine?
The InChIKey is JQWRPRCJEOVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11/h2-9,14H,1H3/q+1.
What are the key properties of 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine?
4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine has a molecular weight of 182.25 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 100944532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).