2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione

C17H14BrNO4 — CID 135034374

IUPAC2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione
SMILESCn1c(=O)c(C(=O)C2C(=O)CCCC2=O)cc2ccc(Br)cc21
InChIInChI=1S/C17H14BrNO4/c1-19-12-8-10(18)6-5-9(12)7-11(17(19)23)16(22)15-13(20)3-2-4-14(15)21/h5-8,15H,2-4H2,1H3
InChIKeyJOKKMBYKEHYERX-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.42
Rot. Bonds2

About 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione

2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione (PubChem CID 135034374) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione
PubChem CID135034374
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione
SMILESCn1c(=O)c(C(=O)C2C(=O)CCCC2=O)cc2ccc(Br)cc21
InChIInChI=1S/C17H14BrNO4/c1-19-12-8-10(18)6-5-9(12)7-11(17(19)23)16(22)15-13(20)3-2-4-14(15)21/h5-8,15H,2-4H2,1H3
InChIKeyJOKKMBYKEHYERX-UHFFFAOYSA-N
XLogP2.42
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione with MolForge

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Related Compounds

4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3144726
7-bromo-4-[2-(dimethylamino)ethyl]-3-(2-methylpropanoyl)-1H-quinolin-2-one
CID 162665582
(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one
CID 46211732
7-Bromo-1-methyl-2(1H)-quinolinone
CID 19379703
7-bromo-1,4-dimethylquinolin-2(1H)-one
CID 122523136
2-(4-Bromophenyl)-1-methylquinolin-4-one
CID 142639179
2-(4-bromophenyl)-N-methyl-2-oxo-N-phenylacetamide
CID 132502362
3-Benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one
CID 139093703
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-methyl-1H-quinolin-2-one
CID 139227267
3-(4-Bromophenyl)-1-methylquinolin-2-one
CID 162408604
3-[(4-Bromophenyl)methyl]-1-methylquinolin-2-one
CID 166443269
N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide
CID 115150397

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione (CID 135034374) is 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione is Cn1c(=O)c(C(=O)C2C(=O)CCCC2=O)cc2ccc(Br)cc21.
What is the InChIKey of 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione?
The InChIKey is JOKKMBYKEHYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-19-12-8-10(18)6-5-9(12)7-11(17(19)23)16(22)15-13(20)3-2-4-14(15)21/h5-8,15H,2-4H2,1H3.
What are the key properties of 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione?
2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-methyl-2-oxoquinoline-3-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 135034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).