6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one

C17H16BrN3O3 — CID 78897834

IUPAC6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C17H16BrN3O3/c1-10(19-15-6-4-13(18)9-16(15)21(23)24)11-2-5-14-12(8-11)3-7-17(22)20-14/h2,4-6,8-10,19H,3,7H2,1H3,(H,20,22)
InChIKeyIEIBKHAGGDFEKJ-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.42
Rot. Bonds4

About 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one

6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 78897834) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID78897834
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C17H16BrN3O3/c1-10(19-15-6-4-13(18)9-16(15)21(23)24)11-2-5-14-12(8-11)3-7-17(22)20-14/h2,4-6,8-10,19H,3,7H2,1H3,(H,20,22)
InChIKeyIEIBKHAGGDFEKJ-UHFFFAOYSA-N
XLogP4.42
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909
5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
CID 47054391
5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 94182842
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
6-[amino-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43629721
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
6-[amino-(5-bromo-2-methylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65308230
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one (CID 78897834) is 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IEIBKHAGGDFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-10(19-15-6-4-13(18)9-16(15)21(23)24)11-2-5-14-12(8-11)3-7-17(22)20-14/h2,4-6,8-10,19H,3,7H2,1H3,(H,20,22).
What are the key properties of 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 390.24 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 78897834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).