6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one

C12H14N4O4 — CID 171880248

IUPAC6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N4O4/c13-16-14-4-3-9(17)12(19)7-1-2-10-8(5-7)15-11(18)6-20-10/h1-2,5,9,12,17,19H,3-4,6H2,(H,15,18)
InChIKeyOHNUYGOOSGUZHG-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.11
Rot. Bonds5

About 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one

6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one (PubChem CID 171880248) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one
PubChem CID171880248
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N4O4/c13-16-14-4-3-9(17)12(19)7-1-2-10-8(5-7)15-11(18)6-20-10/h1-2,5,9,12,17,19H,3-4,6H2,(H,15,18)
InChIKeyOHNUYGOOSGUZHG-UHFFFAOYSA-N
XLogP1.11
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946
benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
CID 171889208
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
benzyl N-[2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamate
CID 171856705
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216259
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613

Frequently Asked Questions

What is the IUPAC name of 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one (CID 171880248) is 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one is [N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OHNUYGOOSGUZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-16-14-4-3-9(17)12(19)7-1-2-10-8(5-7)15-11(18)6-20-10/h1-2,5,9,12,17,19H,3-4,6H2,(H,15,18).
What are the key properties of 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one?
6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 278.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 171880248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).