6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine

C9H12ClN — CID 166850539

IUPAC6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine
SMILESC/N=C1\C=CC=CC1C(C)Cl
InChIInChI=1S/C9H12ClN/c1-7(10)8-5-3-4-6-9(8)11-2/h3-8H,1-2H3/b11-9+
InChIKeyQMDDVFYTIGXDKG-PKNBQFBNSA-N
MW169.66 g/mol
LogP2.43
Rot. Bonds1

About 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine

6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine (PubChem CID 166850539) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine
PubChem CID166850539
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine
SMILESC/N=C1\C=CC=CC1C(C)Cl
InChIInChI=1S/C9H12ClN/c1-7(10)8-5-3-4-6-9(8)11-2/h3-8H,1-2H3/b11-9+
InChIKeyQMDDVFYTIGXDKG-PKNBQFBNSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine (CID 166850539) is 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine is C/N=C1\C=CC=CC1C(C)Cl.
What is the InChIKey of 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The InChIKey is QMDDVFYTIGXDKG-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7(10)8-5-3-4-6-9(8)11-2/h3-8H,1-2H3/b11-9+.
What are the key properties of 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine has a molecular weight of 169.66 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-N-methylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 166850539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).