ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H18BrNO3 — CID 3073467

IUPACethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C16H18BrNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyVRSKOJKTDWTSJV-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3073467) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3073467
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Nameethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C16H18BrNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyVRSKOJKTDWTSJV-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 3072372
Methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10427225
Methyl 4-(2-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186948
Methyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649922
Ethyl 4-(4'-fluorophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
CID 15649936
Methyl 4-(2,4-dibromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 76310915
Methyl 4-(2,4-dibromoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 76321817
Ethyl 4-(2,4-dibromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 76328998
Ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
3-Cyclohexene-1-carboxylic acid, 4-((4-(1,1-dimethylethyl)phenyl)amino)-6-methyl-2-oxo-, ethyl ester
CID 3073469
3-Cyclohexene-1-carboxylic acid, 6-methyl-2-oxo-4-((4-(trifluoromethyl)phenyl)amino)-, ethyl ester
CID 3073470
methyl (1S,6R)-6-methyl-4-(2-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 9993445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 3073467) is ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C.
What is the InChIKey of ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VRSKOJKTDWTSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3073467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).