6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one

C14H17NO4 — CID 81329994

IUPAC6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCC(C(O)c2ccc3c(c2)NC(=O)CO3)O1
InChIInChI=1S/C14H17NO4/c1-8-2-4-12(19-8)14(17)9-3-5-11-10(6-9)15-13(16)7-18-11/h3,5-6,8,12,14,17H,2,4,7H2,1H3,(H,15,16)
InChIKeyVKBIRRDWXOOCHQ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.62
Rot. Bonds2

About 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 81329994) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID81329994
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCC(C(O)c2ccc3c(c2)NC(=O)CO3)O1
InChIInChI=1S/C14H17NO4/c1-8-2-4-12(19-8)14(17)9-3-5-11-10(6-9)15-13(16)7-18-11/h3,5-6,8,12,14,17H,2,4,7H2,1H3,(H,15,16)
InChIKeyVKBIRRDWXOOCHQ-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(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 62213203
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 81330193
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[1-[(2-methyloxan-4-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 103910296
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
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-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 81329994) is 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one is CC1CCC(C(O)c2ccc3c(c2)NC(=O)CO3)O1.
What is the InChIKey of 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VKBIRRDWXOOCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-2-4-12(19-8)14(17)9-3-5-11-10(6-9)15-13(16)7-18-11/h3,5-6,8,12,14,17H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[hydroxy-(5-methyloxolan-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-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 81329994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).