5-chlorocyclohexa-2,4-dien-1-imine

C6H6ClN — CID 141270279

IUPAC5-chlorocyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(Cl)C1
InChIInChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-3,8H,4H2/b8-6+
InChIKeySSHMCTPZSNRSCN-SOFGYWHQSA-N
MW127.57 g/mol
LogP2.09
Rot. Bonds

About 5-chlorocyclohexa-2,4-dien-1-imine

5-chlorocyclohexa-2,4-dien-1-imine (PubChem CID 141270279) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 5-chlorocyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name5-chlorocyclohexa-2,4-dien-1-imine
PubChem CID141270279
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name5-chlorocyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(Cl)C1
InChIInChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-3,8H,4H2/b8-6+
InChIKeySSHMCTPZSNRSCN-SOFGYWHQSA-N
XLogP2.09
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Cyclohexa-2,4-dien-1-imine
CID 14398587
3,5-Cyclohexadiene-1,2-diimine
CID 5475975
5-Chloro-4-fluorocyclohexa-2,4-dien-1-imine
CID 176006822
CID 134972637
CID 134972637
2-Chloro-6-methylcyclohexa-2,4-dien-1-imine
CID 17962985
1,2-Dichloro-6-diazocyclohexa-1,3-diene
CID 21752683
2-Chlorocyclohexa-2,4-dien-1-imine
CID 22671008
1-Chloro-6-diazocyclohexa-1,3-diene
CID 54149309
Cyclohexa-2,4-dien-1-imine;hydrochloride
CID 66587068
4-Chlorocyclohexa-2,4-dien-1-imine
CID 67573397
3,4-Dichlorocyclohexa-2,4-dien-1-imine
CID 68125772
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 68905969

Frequently Asked Questions

What is the IUPAC name of 5-chlorocyclohexa-2,4-dien-1-imine?
The IUPAC name of 5-chlorocyclohexa-2,4-dien-1-imine (CID 141270279) is 5-chlorocyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 5-chlorocyclohexa-2,4-dien-1-imine?
The canonical SMILES for 5-chlorocyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=C(Cl)C1.
What is the InChIKey of 5-chlorocyclohexa-2,4-dien-1-imine?
The InChIKey is SSHMCTPZSNRSCN-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-3,8H,4H2/b8-6+.
What are the key properties of 5-chlorocyclohexa-2,4-dien-1-imine?
5-chlorocyclohexa-2,4-dien-1-imine has a molecular weight of 127.57 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorocyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 141270279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).