6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one

C14H17NO4 — CID 62213203

IUPAC6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)C3CCCCO3)cc2N1
InChIInChI=1S/C14H17NO4/c16-13-8-19-11-5-4-9(7-10(11)15-13)14(17)12-3-1-2-6-18-12/h4-5,7,12,14,17H,1-3,6,8H2,(H,15,16)
InChIKeyXYCOQWKRNTWLAE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.62
Rot. Bonds2

About 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 62213203) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID62213203
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)C3CCCCO3)cc2N1
InChIInChI=1S/C14H17NO4/c16-13-8-19-11-5-4-9(7-10(11)15-13)14(17)12-3-1-2-6-18-12/h4-5,7,12,14,17H,1-3,6,8H2,(H,15,16)
InChIKeyXYCOQWKRNTWLAE-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 81329994
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
5-[hydroxy(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213913
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 62213203) is 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)C3CCCCO3)cc2N1.
What is the InChIKey of 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XYCOQWKRNTWLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13-8-19-11-5-4-9(7-10(11)15-13)14(17)12-3-1-2-6-18-12/h4-5,7,12,14,17H,1-3,6,8H2,(H,15,16).
What are the key properties of 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62213203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).