3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one

C8H4BrClN2O — CID 178190260

IUPAC3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one
SMILESO=C1N=C2C=C(Cl)N=CC2C=C1Br
InChIInChI=1S/C8H4BrClN2O/c9-5-1-4-3-11-7(10)2-6(4)12-8(5)13/h1-4H
InChIKeyJPKPNIWPAVNVNI-UHFFFAOYSA-N
MW259.49 g/mol
LogP2.03
Rot. Bonds

About 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one

3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one (PubChem CID 178190260) has the molecular formula C8H4BrClN2O and a molecular weight of 259.49 g/mol. Its IUPAC name is 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one
PubChem CID178190260
Molecular FormulaC8H4BrClN2O
Molecular Weight259.49 g/mol
Exact Mass257.92
IUPAC Name3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one
SMILESO=C1N=C2C=C(Cl)N=CC2C=C1Br
InChIInChI=1S/C8H4BrClN2O/c9-5-1-4-3-11-7(10)2-6(4)12-8(5)13/h1-4H
InChIKeyJPKPNIWPAVNVNI-UHFFFAOYSA-N
XLogP2.03
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one?
The IUPAC name of 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one (CID 178190260) is 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one?
The canonical SMILES for 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one is O=C1N=C2C=C(Cl)N=CC2C=C1Br.
What is the InChIKey of 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one?
The InChIKey is JPKPNIWPAVNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN2O/c9-5-1-4-3-11-7(10)2-6(4)12-8(5)13/h1-4H.
What are the key properties of 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one?
3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one has a molecular weight of 259.49 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-4aH-1,6-naphthyridin-2-one is sourced from PubChem (CID 178190260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).