3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine

C12H12N2 — CID 70153753

IUPAC3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C2=C/C(=N/[H])C=CC2)C1
InChIInChI=1S/C12H12N2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-3,5-6,8,13-14H,4,7H2/b13-11+,14-12+
InChIKeyQRINROVRMDFBFV-PHEQNACWSA-N
MW184.24 g/mol
LogP2.80
Rot. Bonds1

About 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine

3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine (PubChem CID 70153753) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine
PubChem CID70153753
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C2=C/C(=N/[H])C=CC2)C1
InChIInChI=1S/C12H12N2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-3,5-6,8,13-14H,4,7H2/b13-11+,14-12+
InChIKeyQRINROVRMDFBFV-PHEQNACWSA-N
XLogP2.80
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine (CID 70153753) is 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine is [H]/N=C1\C=CC=C(C2=C/C(=N/[H])C=CC2)C1.
What is the InChIKey of 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine?
The InChIKey is QRINROVRMDFBFV-PHEQNACWSA-N. The full InChI is InChI=1S/C12H12N2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-3,5-6,8,13-14H,4,7H2/b13-11+,14-12+.
What are the key properties of 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine?
3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine has a molecular weight of 184.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 70153753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).