(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine

C12H16ClN — CID 139398959

IUPAC(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)C1=CC(C)=CC(Cl)C1
InChIInChI=1S/C12H16ClN/c1-4-10(8-14-3)11-5-9(2)6-12(13)7-11/h4-6,8,12H,7H2,1-3H3/b10-4+,14-8+
InChIKeyQHVJKHSXGHEBDU-OVXNXNIRSA-N
MW209.72 g/mol
LogP3.52
Rot. Bonds2

About (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine

(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine (PubChem CID 139398959) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine
PubChem CID139398959
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)C1=CC(C)=CC(Cl)C1
InChIInChI=1S/C12H16ClN/c1-4-10(8-14-3)11-5-9(2)6-12(13)7-11/h4-6,8,12H,7H2,1-3H3/b10-4+,14-8+
InChIKeyQHVJKHSXGHEBDU-OVXNXNIRSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.52
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 (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine?
The IUPAC name of (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine (CID 139398959) is (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine is C/C=C(\C=N\C)C1=CC(C)=CC(Cl)C1.
What is the InChIKey of (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine?
The InChIKey is QHVJKHSXGHEBDU-OVXNXNIRSA-N. The full InChI is InChI=1S/C12H16ClN/c1-4-10(8-14-3)11-5-9(2)6-12(13)7-11/h4-6,8,12H,7H2,1-3H3/b10-4+,14-8+.
What are the key properties of (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine?
(Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine has a molecular weight of 209.72 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-3-methylcyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine is sourced from PubChem (CID 139398959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).