2-N-benzylcyclohexa-3,5-diene-1,2-diimine

C13H12N2 — CID 149004713

IUPAC2-N-benzylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C\C1=N/Cc1ccccc1
InChIInChI=1S/C13H12N2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2/b14-12+,15-13+
InChIKeyQAINQUBSBBWFFB-QUMQEAAQSA-N
MW196.25 g/mol
LogP2.77
Rot. Bonds2

About 2-N-benzylcyclohexa-3,5-diene-1,2-diimine

2-N-benzylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 149004713) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-N-benzylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name2-N-benzylcyclohexa-3,5-diene-1,2-diimine
PubChem CID149004713
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name2-N-benzylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C\C1=N/Cc1ccccc1
InChIInChI=1S/C13H12N2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2/b14-12+,15-13+
InChIKeyQAINQUBSBBWFFB-QUMQEAAQSA-N
XLogP2.77
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane
CID 143288825
1-N,4-N-dibenzyl-3,6-bis(benzylimino)cyclohexa-1,4-diene-1,4-diamine
CID 101336824
1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328565
benzyliminotungsten
CID 21354480
bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate
CID 139057867
1-benzylpyrrole-2,5-diimine
CID 151437818
N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine
CID 59504538
benzylcyclooctatetraene
CID 57201386
5-benzylimino-4-methyl-1,2,4-dithiazolidin-3-one
CID 170541648
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
N-[(4-phenylmethoxyphenyl)methyl]cyclopentanimine
CID 23343854
carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
CID 68882563

Frequently Asked Questions

What is the IUPAC name of 2-N-benzylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 2-N-benzylcyclohexa-3,5-diene-1,2-diimine (CID 149004713) is 2-N-benzylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 2-N-benzylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 2-N-benzylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C\C1=N/Cc1ccccc1.
What is the InChIKey of 2-N-benzylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is QAINQUBSBBWFFB-QUMQEAAQSA-N. The full InChI is InChI=1S/C13H12N2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2/b14-12+,15-13+.
What are the key properties of 2-N-benzylcyclohexa-3,5-diene-1,2-diimine?
2-N-benzylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 196.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 149004713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).