4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane

C9H13ClN2 — CID 142242917

IUPAC4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.[H]/N=C1/C(C)=C(Cl)C=C/C1=N\[H]
InChIInChI=1S/C7H7ClN2.C2H6/c1-4-5(8)2-3-6(9)7(4)10;1-2/h2-3,9-10H,1H3;1-2H3/b9-6+,10-7-;
InChIKeyBTNOBORXLIBUSF-LGRXGRCOSA-N
MW184.67 g/mol
LogP3.13
Rot. Bonds

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

4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane (PubChem CID 142242917) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane.

Molecular Properties

Compound Name4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane
PubChem CID142242917
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.[H]/N=C1/C(C)=C(Cl)C=C/C1=N\[H]
InChIInChI=1S/C7H7ClN2.C2H6/c1-4-5(8)2-3-6(9)7(4)10;1-2/h2-3,9-10H,1H3;1-2H3/b9-6+,10-7-;
InChIKeyBTNOBORXLIBUSF-LGRXGRCOSA-N
XLogP3.13
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
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'}

Analyze 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The IUPAC name of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane (CID 142242917) is 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane.
What is the SMILES notation for 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The canonical SMILES for 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane is CC.[H]/N=C1/C(C)=C(Cl)C=C/C1=N\[H].
What is the InChIKey of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The InChIKey is BTNOBORXLIBUSF-LGRXGRCOSA-N. The full InChI is InChI=1S/C7H7ClN2.C2H6/c1-4-5(8)2-3-6(9)7(4)10;1-2/h2-3,9-10H,1H3;1-2H3/b9-6+,10-7-;.
What are the key properties of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane has a molecular weight of 184.67 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane is sourced from PubChem (CID 142242917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).