3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride

C22H25Br2ClN6O8 — CID 158461926

IUPAC3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride
SMILESCC(=O)NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O.CCO.Cl.NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C11H10BrN3O4.C9H8BrN3O3.C2H6O.ClH/c1-5(16)13-8-3-6-2-7(12)4-9(15(18)19)10(6)14-11(8)17;10-5-1-4-2-6(11)9(14)12-8(4)7(3-5)13(15)16;1-2-3;/h2,4,8H,3H2,1H3,(H,13,16)(H,14,17);1,3,6H,2,11H2,(H,12,14);3H,2H2,1H3;1H
InChIKeyHQPYFIATZTXLJB-UHFFFAOYSA-N
MW696.74 g/mol
LogP2.96
Rot. Bonds3

About 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride

3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride (PubChem CID 158461926) has the molecular formula C22H25Br2ClN6O8 and a molecular weight of 696.74 g/mol. Its IUPAC name is 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride.

Molecular Properties

Compound Name3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride
PubChem CID158461926
Molecular FormulaC22H25Br2ClN6O8
Molecular Weight696.74 g/mol
Exact Mass693.98
IUPAC Name3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride
SMILESCC(=O)NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O.CCO.Cl.NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C11H10BrN3O4.C9H8BrN3O3.C2H6O.ClH/c1-5(16)13-8-3-6-2-7(12)4-9(15(18)19)10(6)14-11(8)17;10-5-1-4-2-6(11)9(14)12-8(4)7(3-5)13(15)16;1-2-3;/h2,4,8H,3H2,1H3,(H,13,16)(H,14,17);1,3,6H,2,11H2,(H,12,14);3H,2H2,1H3;1H
InChIKeyHQPYFIATZTXLJB-UHFFFAOYSA-N
XLogP2.96
TPSA219.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.74
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride with MolForge

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Related Compounds

6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 19919337
6-methyl-8-nitro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
CID 114553168
1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 4670288
6-bromo-8-nitro-1-propyl-3,4-dihydro-2H-quinolin-3-amine
CID 70062965
5-bromo-1-ethyl-7-nitro-2,3-dihydroindole
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4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
CID 142458109
8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
CID 4291842
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 70928785
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride?
The IUPAC name of 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride (CID 158461926) is 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride.
What is the SMILES notation for 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride?
The canonical SMILES for 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride is CC(=O)NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O.CCO.Cl.NC1Cc2cc(Br)cc([N+](=O)[O-])c2NC1=O.
What is the InChIKey of 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride?
The InChIKey is HQPYFIATZTXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4.C9H8BrN3O3.C2H6O.ClH/c1-5(16)13-8-3-6-2-7(12)4-9(15(18)19)10(6)14-11(8)17;10-5-1-4-2-6(11)9(14)12-8(4)7(3-5)13(15)16;1-2-3;/h2,4,8H,3H2,1H3,(H,13,16)(H,14,17);1,3,6H,2,11H2,(H,12,14);3H,2H2,1H3;1H.
What are the key properties of 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride?
3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride has a molecular weight of 696.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride is sourced from PubChem (CID 158461926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).