6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine

C11H14ClN — CID 166774869

IUPAC6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(C)C=CC1C(=C)CCCl
InChIInChI=1S/C11H14ClN/c1-8-3-4-10(11(13)7-8)9(2)5-6-12/h3-4,7,10,13H,2,5-6H2,1H3/b13-11+
InChIKeyKTHOVLHNNJTORS-ACCUITESSA-N
MW195.69 g/mol
LogP3.32
Rot. Bonds3

About 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine

6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine (PubChem CID 166774869) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine
PubChem CID166774869
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(C)C=CC1C(=C)CCCl
InChIInChI=1S/C11H14ClN/c1-8-3-4-10(11(13)7-8)9(2)5-6-12/h3-4,7,10,13H,2,5-6H2,1H3/b13-11+
InChIKeyKTHOVLHNNJTORS-ACCUITESSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine (CID 166774869) is 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C(C)C=CC1C(=C)CCCl.
What is the InChIKey of 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine?
The InChIKey is KTHOVLHNNJTORS-ACCUITESSA-N. The full InChI is InChI=1S/C11H14ClN/c1-8-3-4-10(11(13)7-8)9(2)5-6-12/h3-4,7,10,13H,2,5-6H2,1H3/b13-11+.
What are the key properties of 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine?
6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine has a molecular weight of 195.69 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 166774869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).