7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile

C10H4BrN3O3 — CID 141215557

IUPAC7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2cc(Br)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H4BrN3O3/c11-7-2-8-6(1-9(7)14(16)17)10(15)5(3-12)4-13-8/h1-2,4H,(H,13,15)
InChIKeyIZMJWHHZSIJCRW-UHFFFAOYSA-N
MW294.06 g/mol
LogP2.07
Rot. Bonds1

About 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile

7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 141215557) has the molecular formula C10H4BrN3O3 and a molecular weight of 294.06 g/mol. Its IUPAC name is 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID141215557
Molecular FormulaC10H4BrN3O3
Molecular Weight294.06 g/mol
Exact Mass292.94
IUPAC Name7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2cc(Br)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H4BrN3O3/c11-7-2-8-6(1-9(7)14(16)17)10(15)5(3-12)4-13-8/h1-2,4H,(H,13,15)
InChIKeyIZMJWHHZSIJCRW-UHFFFAOYSA-N
XLogP2.07
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile 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

ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 144800132
2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile
CID 142088429
6,8-dibromo-4-oxo-1H-quinoline-3-carbonitrile
CID 61474799
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
CID 143097394
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
7-chloro-6-(4-chlorophenyl)-4-oxo-1H-quinoline-3-carbonitrile
CID 118010177
3-bromo-6-nitro-1H-indole
CID 14707934
1-bromo-2,4,5-trinitrobenzene
CID 13333986
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carbonitrile
CID 24707150
7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile
CID 70114860

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile (CID 141215557) is 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile is N#Cc1c[nH]c2cc(Br)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is IZMJWHHZSIJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrN3O3/c11-7-2-8-6(1-9(7)14(16)17)10(15)5(3-12)4-13-8/h1-2,4H,(H,13,15).
What are the key properties of 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 294.06 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 141215557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).