4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine

C9H14ClNO2 — CID 56632768

IUPAC4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC(C)(Cl)C(OC)(OC)C1
InChIInChI=1S/C9H14ClNO2/c1-8(10)5-4-7(11)6-9(8,12-2)13-3/h4-5,11H,6H2,1-3H3/b11-7+
InChIKeyXZDHEOLHEJKBNF-YRNVUSSQSA-N
MW203.67 g/mol
LogP1.95
Rot. Bonds2

About 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine

4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine (PubChem CID 56632768) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine
PubChem CID56632768
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC(C)(Cl)C(OC)(OC)C1
InChIInChI=1S/C9H14ClNO2/c1-8(10)5-4-7(11)6-9(8,12-2)13-3/h4-5,11H,6H2,1-3H3/b11-7+
InChIKeyXZDHEOLHEJKBNF-YRNVUSSQSA-N
XLogP1.95
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4,7,7-tetramethylcycloocta-2,5-dien-1-imine
CID 123219952
5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene
CID 141130315
4,4-dimethylcyclohepta-2,6-dien-1-imine
CID 91362255
5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine
CID 123233154
1-methoxypyrrole-2,5-diimine
CID 58715707
4-chlorocyclohex-2-en-1-imine
CID 123430240
2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine
CID 123864882
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
(3S)-3-methoxy-2,2,3-trimethylcyclobutan-1-one
CID 96581858
6-(methoxymethylidene)-3,3-dimethylcyclohexene
CID 77399967
(6-imino-1-methylcyclohexa-2,4-dien-1-yl)azanium
CID 142810852
3-methyl-4H-1-benzothiophen-5-imine
CID 142431468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine?
The IUPAC name of 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine (CID 56632768) is 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine.
What is the SMILES notation for 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine?
The canonical SMILES for 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine is [H]/N=C1\C=CC(C)(Cl)C(OC)(OC)C1.
What is the InChIKey of 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine?
The InChIKey is XZDHEOLHEJKBNF-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-8(10)5-4-7(11)6-9(8,12-2)13-3/h4-5,11H,6H2,1-3H3/b11-7+.
What are the key properties of 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine?
4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine has a molecular weight of 203.67 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,5-dimethoxy-4-methylcyclohex-2-en-1-imine is sourced from PubChem (CID 56632768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).