4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine

C7H7ClN2 — CID 89322382

IUPAC4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(Cl)=C\C1=N/C
InChIInChI=1S/C7H7ClN2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3/b9-6+,10-7+
InChIKeyVFBBDXSJNDMLDU-KZZDLZNXSA-N
MW154.60 g/mol
LogP1.77
Rot. Bonds

About 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine

4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89322382) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89322382
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(Cl)=C\C1=N/C
InChIInChI=1S/C7H7ClN2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3/b9-6+,10-7+
InChIKeyVFBBDXSJNDMLDU-KZZDLZNXSA-N
XLogP1.77
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 89322382) is 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(Cl)=C\C1=N/C.
What is the InChIKey of 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VFBBDXSJNDMLDU-KZZDLZNXSA-N. The full InChI is InChI=1S/C7H7ClN2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3/b9-6+,10-7+.
What are the key properties of 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 154.60 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89322382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).