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

C15H16BrNO3 — CID 10427225

IUPACmethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C15H16BrNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
InChIKeyLBXOJPHXVYLGAL-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.14
Rot. Bonds3

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

methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10427225) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID10427225
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C15H16BrNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
InChIKeyLBXOJPHXVYLGAL-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 10427225) is methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2)CC1C.
What is the InChIKey of methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LBXOJPHXVYLGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3.
What are the key properties of methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).