2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C17H18BrNO3 — CID 4592912

IUPAC2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)C=CNc2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C17H18BrNO3/c1-17(2)9-14(21)16(15(22)10-17)13(20)7-8-19-12-5-3-11(18)4-6-12/h3-8,16,19H,9-10H2,1-2H3
InChIKeyZXEUYZWEHOQQEN-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.52
Rot. Bonds4

About 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4592912) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4592912
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)C=CNc2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C17H18BrNO3/c1-17(2)9-14(21)16(15(22)10-17)13(20)7-8-19-12-5-3-11(18)4-6-12/h3-8,16,19H,9-10H2,1-2H3
InChIKeyZXEUYZWEHOQQEN-UHFFFAOYSA-N
XLogP3.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 909139
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
4-bromo-N-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)ethylideneamino]benzamide
CID 1049923
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(Z)-N-(4-bromophenyl)-3-(dimethylamino)prop-2-enamide
CID 20850493
butyl 3-(4-bromoanilino)prop-2-enoate
CID 68880644
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate
CID 7015221
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4592912) is 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)C=CNc2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZXEUYZWEHOQQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-17(2)9-14(21)16(15(22)10-17)13(20)7-8-19-12-5-3-11(18)4-6-12/h3-8,16,19H,9-10H2,1-2H3.
What are the key properties of 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 364.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4592912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).