methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C15H14Cl2O3 — CID 172990472

IUPACmethyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H14Cl2O3/c1-8-6-9(18)7-11(13(8)15(19)20-2)10-4-3-5-12(16)14(10)17/h3-6,11,13H,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyCJGXMVYFHUEJDQ-WCQYABFASA-N
MW313.18 g/mol
LogP3.79
Rot. Bonds2

About methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 172990472) has the molecular formula C15H14Cl2O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID172990472
Molecular FormulaC15H14Cl2O3
Molecular Weight313.18 g/mol
Exact Mass312.03
IUPAC Namemethyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H14Cl2O3/c1-8-6-9(18)7-11(13(8)15(19)20-2)10-4-3-5-12(16)14(10)17/h3-6,11,13H,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyCJGXMVYFHUEJDQ-WCQYABFASA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,3-dichlorophenyl)cyclohexane-1-carboxylate
CID 82250036
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123928010
methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
CID 57249767
methyl (4R,6S,7R)-4-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl (6R,8S,9S)-6-(2,3-dichlorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094461
4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 170904473

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 172990472) is methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is CJGXMVYFHUEJDQ-WCQYABFASA-N. The full InChI is InChI=1S/C15H14Cl2O3/c1-8-6-9(18)7-11(13(8)15(19)20-2)10-4-3-5-12(16)14(10)17/h3-6,11,13H,7H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 313.18 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 172990472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).