2-bromo-4-nitrosoquinoline

C9H5BrN2O — CID 88919783

IUPAC2-bromo-4-nitrosoquinoline
SMILESO=Nc1cc(Br)nc2ccccc12
InChIInChI=1S/C9H5BrN2O/c10-9-5-8(12-13)6-3-1-2-4-7(6)11-9/h1-5H
InChIKeyCDVBIAXIHMOTDR-UHFFFAOYSA-N
MW237.06 g/mol
LogP3.40
Rot. Bonds1

About 2-bromo-4-nitrosoquinoline

2-bromo-4-nitrosoquinoline (PubChem CID 88919783) has the molecular formula C9H5BrN2O and a molecular weight of 237.06 g/mol. Its IUPAC name is 2-bromo-4-nitrosoquinoline.

Molecular Properties

Compound Name2-bromo-4-nitrosoquinoline
PubChem CID88919783
Molecular FormulaC9H5BrN2O
Molecular Weight237.06 g/mol
Exact Mass235.96
IUPAC Name2-bromo-4-nitrosoquinoline
SMILESO=Nc1cc(Br)nc2ccccc12
InChIInChI=1S/C9H5BrN2O/c10-9-5-8(12-13)6-3-1-2-4-7(6)11-9/h1-5H
InChIKeyCDVBIAXIHMOTDR-UHFFFAOYSA-N
XLogP3.40
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitrosoquinoline?
The IUPAC name of 2-bromo-4-nitrosoquinoline (CID 88919783) is 2-bromo-4-nitrosoquinoline.
What is the SMILES notation for 2-bromo-4-nitrosoquinoline?
The canonical SMILES for 2-bromo-4-nitrosoquinoline is O=Nc1cc(Br)nc2ccccc12.
What is the InChIKey of 2-bromo-4-nitrosoquinoline?
The InChIKey is CDVBIAXIHMOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O/c10-9-5-8(12-13)6-3-1-2-4-7(6)11-9/h1-5H.
What are the key properties of 2-bromo-4-nitrosoquinoline?
2-bromo-4-nitrosoquinoline has a molecular weight of 237.06 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitrosoquinoline is sourced from PubChem (CID 88919783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).