2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one

C15H21NO2 — CID 126576094

IUPAC2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C15H21NO2/c1-5-10(6-2)11-7-8-12-13(9-11)18-15(3,4)14(17)16-12/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyIIFZHNRVBQROBM-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.70
Rot. Bonds3

About 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one

2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one (PubChem CID 126576094) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
PubChem CID126576094
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C15H21NO2/c1-5-10(6-2)11-7-8-12-13(9-11)18-15(3,4)14(17)16-12/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyIIFZHNRVBQROBM-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995119
6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 82025945
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995064
7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995109
7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995114
methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
CID 96536580
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
CID 135247492
7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995080
6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342293
6-(2-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342466
2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 167886704

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one (CID 126576094) is 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one is CCC(CC)c1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is IIFZHNRVBQROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-10(6-2)11-7-8-12-13(9-11)18-15(3,4)14(17)16-12/h7-10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126576094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).