4-N-phenylcyclohexa-2,5-diene-1,4-diimine

C12H10N2 — CID 602819

IUPAC4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H10N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H/b13-10-,14-12+
InChIKeyHZUDUMYMCSZNCX-HOUCWWNKSA-N
MW182.23 g/mol
LogP2.90
Rot. Bonds1

About 4-N-phenylcyclohexa-2,5-diene-1,4-diimine

4-N-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 602819) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-N-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID602819
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H10N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H/b13-10-,14-12+
InChIKeyHZUDUMYMCSZNCX-HOUCWWNKSA-N
XLogP2.90
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-phenylcyclohexa-2,5-diene-1,4-diimine (CID 602819) is 4-N-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-phenylcyclohexa-2,5-diene-1,4-diimine is [H]N=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of 4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is HZUDUMYMCSZNCX-HOUCWWNKSA-N. The full InChI is InChI=1S/C12H10N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H/b13-10-,14-12+.
What are the key properties of 4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
4-N-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 182.23 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 602819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).