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

C7H7ClN2 — CID 142242918

IUPAC4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C)=C(Cl)C=C/C1=N\[H]
InChIInChI=1S/C7H7ClN2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3/b9-6+,10-7-
InChIKeyHYZNYUCGTDPABF-FPXDHTHPSA-N
MW154.60 g/mol
LogP2.11
Rot. Bonds

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

4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 142242918) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID142242918
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C)=C(Cl)C=C/C1=N\[H]
InChIInChI=1S/C7H7ClN2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3/b9-6+,10-7-
InChIKeyHYZNYUCGTDPABF-FPXDHTHPSA-N
XLogP2.11
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 52.11
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'}

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Related Compounds

Toluquinone diimine
CID 57641797
3-Fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine
CID 145065258
5-Methylcyclohexa-2,4-dien-1-imine
CID 14398591
4-Chlorocyclohexa-2,4-dien-1-imine
CID 67573397
6,6-Dichloro-4-methylcyclohexa-2,4-dien-1-imine
CID 70121451
2-Methylcyclohexa-2,4-dien-1-imine
CID 70126602
(6E)-6-(1-chloroprop-2-enylidene)cyclohexa-2,4-dien-1-imine
CID 89086016
4-Chloro-6-methylidenecyclohexa-2,4-dien-1-imine
CID 122662801
(4E)-5-chloro-3-methylidenehepta-4,6-dien-2-imine
CID 123209929
4-Propylcyclohexa-3,5-diene-1,2-diimine
CID 141820911
(6-Imino-4-methylcyclohexa-2,4-dien-1-ylidene)azanide
CID 142069658
4-Chloro-3-methylcyclohexa-3,5-diene-1,2-diimine;ethane
CID 142242917

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine (CID 142242918) is 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine is [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?
The InChIKey is HYZNYUCGTDPABF-FPXDHTHPSA-N. The full InChI is InChI=1S/C7H7ClN2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3/b9-6+,10-7-.
What are the key properties of 4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine?
4-chloro-3-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 154.60 g/mol, XLogP of 2.11, 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 is sourced from PubChem (CID 142242918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).