8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid

C10H5BrN2O5 — CID 4019070

IUPAC8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Br)cc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H5BrN2O5/c11-7-2-4(13(17)18)1-5-8(7)12-3-6(9(5)14)10(15)16/h1-3H,(H,12,14)(H,15,16)
InChIKeyKWJKZZOTCVMIHV-UHFFFAOYSA-N
MW313.06 g/mol
LogP1.90
Rot. Bonds2

About 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid

8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 4019070) has the molecular formula C10H5BrN2O5 and a molecular weight of 313.06 g/mol. Its IUPAC name is 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID4019070
Molecular FormulaC10H5BrN2O5
Molecular Weight313.06 g/mol
Exact Mass311.94
IUPAC Name8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Br)cc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H5BrN2O5/c11-7-2-4(13(17)18)1-5-8(7)12-3-6(9(5)14)10(15)16/h1-3H,(H,12,14)(H,15,16)
InChIKeyKWJKZZOTCVMIHV-UHFFFAOYSA-N
XLogP1.90
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.06
LogP ≤ 51.90
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'}

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Related Compounds

1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 137376105
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532027
6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 5107860
ethane;5-nitro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 143070523
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
8-bromo-7-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 103481174
6,7-difluoro-8-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 14455621
7-nitro-9-oxo-10H-acridine-4-carboxylic acid
CID 542089
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
CID 94919757
5-(2,6-dibromo-4-nitrophenoxy)-1H-pyridin-2-one
CID 164850593
8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 66487932

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid (CID 4019070) is 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2c(Br)cc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is KWJKZZOTCVMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O5/c11-7-2-4(13(17)18)1-5-8(7)12-3-6(9(5)14)10(15)16/h1-3H,(H,12,14)(H,15,16).
What are the key properties of 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 313.06 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 4019070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).