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

C6H5ClN2 — CID 53437151

IUPAC2-chlorocyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(Cl)=C1
InChIInChI=1S/C6H5ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H/b8-4+,9-6+
InChIKeyVCCFIYMFBILHOJ-HNJDCKIISA-N
MW140.57 g/mol
LogP1.72
Rot. Bonds

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

2-chlorocyclohexa-2,5-diene-1,4-diimine (PubChem CID 53437151) has the molecular formula C6H5ClN2 and a molecular weight of 140.57 g/mol. Its IUPAC name is 2-chlorocyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-chlorocyclohexa-2,5-diene-1,4-diimine
PubChem CID53437151
Molecular FormulaC6H5ClN2
Molecular Weight140.57 g/mol
Exact Mass140.01
IUPAC Name2-chlorocyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(Cl)=C1
InChIInChI=1S/C6H5ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H/b8-4+,9-6+
InChIKeyVCCFIYMFBILHOJ-HNJDCKIISA-N
XLogP1.72
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 51.72
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-chlorocyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-chlorocyclohexa-2,5-diene-1,4-diimine (CID 53437151) is 2-chlorocyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-chlorocyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-chlorocyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(Cl)=C1.
What is the InChIKey of 2-chlorocyclohexa-2,5-diene-1,4-diimine?
The InChIKey is VCCFIYMFBILHOJ-HNJDCKIISA-N. The full InChI is InChI=1S/C6H5ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H/b8-4+,9-6+.
What are the key properties of 2-chlorocyclohexa-2,5-diene-1,4-diimine?
2-chlorocyclohexa-2,5-diene-1,4-diimine has a molecular weight of 140.57 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 53437151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).