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

C12H10N2 — CID 54180214

IUPAC2-phenylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(c2ccccc2)=C1
InChIInChI=1S/C12H10N2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H/b13-10+,14-12+
InChIKeyPBGNJZBGVDZKCV-ADWQEOMMSA-N
MW182.23 g/mol
LogP2.68
Rot. Bonds1

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

2-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 54180214) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID54180214
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-phenylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(c2ccccc2)=C1
InChIInChI=1S/C12H10N2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H/b13-10+,14-12+
InChIKeyPBGNJZBGVDZKCV-ADWQEOMMSA-N
XLogP2.68
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 2-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-phenylcyclohexa-2,5-diene-1,4-diimine (CID 54180214) is 2-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-phenylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(c2ccccc2)=C1.
What is the InChIKey of 2-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is PBGNJZBGVDZKCV-ADWQEOMMSA-N. The full InChI is InChI=1S/C12H10N2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H/b13-10+,14-12+.
What are the key properties of 2-phenylcyclohexa-2,5-diene-1,4-diimine?
2-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 182.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 54180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).