ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

C15H16BrNO4 — CID 59627848

IUPACethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C/C=C/Br)c2c(c1=O)C(=O)CCC2
InChIInChI=1S/C15H16BrNO4/c1-2-21-15(20)10-9-17(8-4-7-16)11-5-3-6-12(18)13(11)14(10)19/h4,7,9H,2-3,5-6,8H2,1H3/b7-4+
InChIKeyZBQAXWRIRFUZHP-QPJJXVBHSA-N
MW354.20 g/mol
LogP2.45
Rot. Bonds4

About ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (PubChem CID 59627848) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
PubChem CID59627848
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Nameethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C/C=C/Br)c2c(c1=O)C(=O)CCC2
InChIInChI=1S/C15H16BrNO4/c1-2-21-15(20)10-9-17(8-4-7-16)11-5-3-6-12(18)13(11)14(10)19/h4,7,9H,2-3,5-6,8H2,1H3/b7-4+
InChIKeyZBQAXWRIRFUZHP-QPJJXVBHSA-N
XLogP2.45
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 67391509
1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
CID 12876364
ethyl 1-(4-methylphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-4-carboxylate
CID 102367438
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
ethyl 1-(4-chlorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-4-carboxylate
CID 102367447
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 14913285
ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 146309317
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
diethyl 1-(2-hydroxyethylamino)-4-oxopyridine-3,5-dicarboxylate
CID 102008196

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (CID 59627848) is ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is CCOC(=O)c1cn(C/C=C/Br)c2c(c1=O)C(=O)CCC2.
What is the InChIKey of ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The InChIKey is ZBQAXWRIRFUZHP-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-2-21-15(20)10-9-17(8-4-7-16)11-5-3-6-12(18)13(11)14(10)19/h4,7,9H,2-3,5-6,8H2,1H3/b7-4+.
What are the key properties of ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-bromoprop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is sourced from PubChem (CID 59627848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).