3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C13H8BrN3O4 — CID 115557909

IUPAC3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O4/c14-9-4-3-8(6-10(9)17(19)20)7-16-12-11(21-13(16)18)2-1-5-15-12/h1-6H,7H2
InChIKeyUDEQWXMAMYVXPA-UHFFFAOYSA-N
MW350.13 g/mol
LogP2.71
Rot. Bonds3

About 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 115557909) has the molecular formula C13H8BrN3O4 and a molecular weight of 350.13 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID115557909
Molecular FormulaC13H8BrN3O4
Molecular Weight350.13 g/mol
Exact Mass348.97
IUPAC Name3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O4/c14-9-4-3-8(6-10(9)17(19)20)7-16-12-11(21-13(16)18)2-1-5-15-12/h1-6H,7H2
InChIKeyUDEQWXMAMYVXPA-UHFFFAOYSA-N
XLogP2.71
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 115557909) is 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2cccnc2n1Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is UDEQWXMAMYVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O4/c14-9-4-3-8(6-10(9)17(19)20)7-16-12-11(21-13(16)18)2-1-5-15-12/h1-6H,7H2.
What are the key properties of 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 350.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 115557909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).