2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one

C15H11ClN4O2 — CID 170607126

IUPAC2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one
SMILES[N-]=[N+]=NC1(Cc2ccccc2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H11ClN4O2/c16-11-6-7-13-12(8-11)18-14(21)15(22-13,19-20-17)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,21)
InChIKeyIMUPZJHLQMEGOF-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.92
Rot. Bonds3

About 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one

2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 170607126) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID170607126
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one
SMILES[N-]=[N+]=NC1(Cc2ccccc2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H11ClN4O2/c16-11-6-7-13-12(8-11)18-14(21)15(22-13,19-20-17)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,21)
InChIKeyIMUPZJHLQMEGOF-UHFFFAOYSA-N
XLogP3.92
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.92
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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Related Compounds

3-azido-3-benzyl-1H-indol-2-one
CID 170607134
6-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097029
6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one
CID 177408827
3-azido-6-chloro-3-phenyl-1H-quinoline-2,4-dione
CID 592804
(3R)-3-anilino-3-benzyl-6-chloro-1H-indol-2-one
CID 132839204
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 169326410
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122

Frequently Asked Questions

What is the IUPAC name of 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one (CID 170607126) is 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one is [N-]=[N+]=NC1(Cc2ccccc2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is IMUPZJHLQMEGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-11-6-7-13-12(8-11)18-14(21)15(22-13,19-20-17)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,21).
What are the key properties of 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one?
2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 314.73 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-benzyl-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 170607126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).