6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one

C14H19NO3 — CID 82063456

IUPAC6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C)Oc2ccc(O)cc21
InChIInChI=1S/C14H19NO3/c1-9(2)6-7-15-12-8-11(16)4-5-13(12)18-10(3)14(15)17/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyPIGNGKFRPBOLED-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.55
Rot. Bonds3

About 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one

6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one (PubChem CID 82063456) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
PubChem CID82063456
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C)Oc2ccc(O)cc21
InChIInChI=1S/C14H19NO3/c1-9(2)6-7-15-12-8-11(16)4-5-13(12)18-10(3)14(15)17/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyPIGNGKFRPBOLED-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465
6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82028550
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028572
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82028506
N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 82063468
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one (CID 82063456) is 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one is CC(C)CCN1C(=O)C(C)Oc2ccc(O)cc21.
What is the InChIKey of 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The InChIKey is PIGNGKFRPBOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)6-7-15-12-8-11(16)4-5-13(12)18-10(3)14(15)17/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).