3-[azido(phenyl)methyl]-1H-quinoxalin-2-one

C15H11N5O — CID 4262136

IUPAC3-[azido(phenyl)methyl]-1H-quinoxalin-2-one
SMILES[N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C15H11N5O/c16-20-19-13(10-6-2-1-3-7-10)14-15(21)18-12-9-5-4-8-11(12)17-14/h1-9,13H,(H,18,21)
InChIKeyOPTPEPRJWIEKMQ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.32
Rot. Bonds3

About 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one

3-[azido(phenyl)methyl]-1H-quinoxalin-2-one (PubChem CID 4262136) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[azido(phenyl)methyl]-1H-quinoxalin-2-one
PubChem CID4262136
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name3-[azido(phenyl)methyl]-1H-quinoxalin-2-one
SMILES[N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C15H11N5O/c16-20-19-13(10-6-2-1-3-7-10)14-15(21)18-12-9-5-4-8-11(12)17-14/h1-9,13H,(H,18,21)
InChIKeyOPTPEPRJWIEKMQ-UHFFFAOYSA-N
XLogP3.32
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one (CID 4262136) is 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one is [N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one?
The InChIKey is OPTPEPRJWIEKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O/c16-20-19-13(10-6-2-1-3-7-10)14-15(21)18-12-9-5-4-8-11(12)17-14/h1-9,13H,(H,18,21).
What are the key properties of 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one?
3-[azido(phenyl)methyl]-1H-quinoxalin-2-one has a molecular weight of 277.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azido(phenyl)methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 4262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).