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

C16H19NO3 — CID 107176343

IUPAC6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CCCC1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H19NO3/c1-16(2)7-3-4-11(16)15(19)10-5-6-13-12(8-10)17-14(18)9-20-13/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyDSNDRYPRMXEOHZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.03
Rot. Bonds2

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

6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 107176343) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID107176343
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CCCC1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H19NO3/c1-16(2)7-3-4-11(16)15(19)10-5-6-13-12(8-10)17-14(18)9-20-13/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyDSNDRYPRMXEOHZ-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
N-cyclooctyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 51101453
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
N-(3,3-dimethylcyclopentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 115881758
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one (CID 107176343) is 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one is CC1(C)CCCC1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is DSNDRYPRMXEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)7-3-4-11(16)15(19)10-5-6-13-12(8-10)17-14(18)9-20-13/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 273.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107176343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).