3-bromo-6-nitro-1H-cinnolin-4-one

C8H4BrN3O3 — CID 20505029

IUPAC3-bromo-6-nitro-1H-cinnolin-4-one
SMILESO=c1c(Br)n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C8H4BrN3O3/c9-8-7(13)5-3-4(12(14)15)1-2-6(5)10-11-8/h1-3H,(H,10,13)
InChIKeyFZAWVXRCRLFYFJ-UHFFFAOYSA-N
MW270.04 g/mol
LogP1.59
Rot. Bonds1

About 3-bromo-6-nitro-1H-cinnolin-4-one

3-bromo-6-nitro-1H-cinnolin-4-one (PubChem CID 20505029) has the molecular formula C8H4BrN3O3 and a molecular weight of 270.04 g/mol. Its IUPAC name is 3-bromo-6-nitro-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-bromo-6-nitro-1H-cinnolin-4-one
PubChem CID20505029
Molecular FormulaC8H4BrN3O3
Molecular Weight270.04 g/mol
Exact Mass268.94
IUPAC Name3-bromo-6-nitro-1H-cinnolin-4-one
SMILESO=c1c(Br)n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C8H4BrN3O3/c9-8-7(13)5-3-4(12(14)15)1-2-6(5)10-11-8/h1-3H,(H,10,13)
InChIKeyFZAWVXRCRLFYFJ-UHFFFAOYSA-N
XLogP1.59
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.04
LogP ≤ 51.59
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'}

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Related Compounds

6-nitro-4-oxo-N-phenyl-1H-cinnoline-3-carboxamide
CID 21241476
3-(furan-2-yl)-5-nitro-1H-indazole
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6-nitro-4-oxo-N-pyridin-2-yl-1H-cinnoline-3-carboxamide
CID 21241436
3-(3-methylphenyl)-5-nitro-1H-indazole
CID 71303796
5-nitro-3-piperazin-1-yl-1H-indazole
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5-nitro-3-propoxy-1H-indazole
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N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
3-(4-methylpiperazin-1-yl)-5-nitro-1H-indazole
CID 10244398
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
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4-methyl-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide
CID 142650220
5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-1H-indazole
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2-nitro-10H-acridin-9-one;sulfuryl dichloride
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-nitro-1H-cinnolin-4-one?
The IUPAC name of 3-bromo-6-nitro-1H-cinnolin-4-one (CID 20505029) is 3-bromo-6-nitro-1H-cinnolin-4-one.
What is the SMILES notation for 3-bromo-6-nitro-1H-cinnolin-4-one?
The canonical SMILES for 3-bromo-6-nitro-1H-cinnolin-4-one is O=c1c(Br)n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-bromo-6-nitro-1H-cinnolin-4-one?
The InChIKey is FZAWVXRCRLFYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O3/c9-8-7(13)5-3-4(12(14)15)1-2-6(5)10-11-8/h1-3H,(H,10,13).
What are the key properties of 3-bromo-6-nitro-1H-cinnolin-4-one?
3-bromo-6-nitro-1H-cinnolin-4-one has a molecular weight of 270.04 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-nitro-1H-cinnolin-4-one is sourced from PubChem (CID 20505029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).