4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid

C18H15BrN2O3 — CID 140992885

IUPAC4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid
SMILESO=C(O)c1c(NCCBr)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C18H15BrN2O3/c19-10-11-20-16-13-8-4-5-9-14(13)21(12-6-2-1-3-7-12)17(22)15(16)18(23)24/h1-9,20H,10-11H2,(H,23,24)
InChIKeyPDEMFYUFXKUFQM-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.50
Rot. Bonds5

About 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid

4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid (PubChem CID 140992885) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid
PubChem CID140992885
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid
SMILESO=C(O)c1c(NCCBr)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C18H15BrN2O3/c19-10-11-20-16-13-8-4-5-9-14(13)21(12-6-2-1-3-7-12)17(22)15(16)18(23)24/h1-9,20H,10-11H2,(H,23,24)
InChIKeyPDEMFYUFXKUFQM-UHFFFAOYSA-N
XLogP3.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[di(propan-2-yl)amino]ethylamino]-2-oxo-N,1-diphenylquinoline-3-carboxamide
CID 19356235
N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 71814744
N-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 54731614
N-(6-aminohexyl)-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 54712310
4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one
CID 2919974
4-[2-[di(propan-2-yl)amino]ethylamino]-2-oxo-1-phenylquinoline-3-carbonitrile
CID 19356220
(E)-1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-5-phenylpent-4-ene-1,3-dione
CID 54722131
N-(2-ethylphenyl)-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 54731601
prop-2-enyl 4-hydroxy-2-oxo-1-phenylquinoline-3-carboxylate
CID 54737721
3-ethyl-4-(methylamino)-1-phenylquinolin-2-one
CID 123908561
N-(4-ethylphenyl)-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 54736636
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid?
The IUPAC name of 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid (CID 140992885) is 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid is O=C(O)c1c(NCCBr)c2ccccc2n(-c2ccccc2)c1=O.
What is the InChIKey of 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid?
The InChIKey is PDEMFYUFXKUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-10-11-20-16-13-8-4-5-9-14(13)21(12-6-2-1-3-7-12)17(22)15(16)18(23)24/h1-9,20H,10-11H2,(H,23,24).
What are the key properties of 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid?
4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid has a molecular weight of 387.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethylamino)-2-oxo-1-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 140992885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).