4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one

C15H21NO2 — CID 59333179

IUPAC4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2cc(C(C)C)ccc21
InChIInChI=1S/C15H21NO2/c1-6-16-12-8-7-11(10(2)3)9-13(12)18-15(4,5)14(16)17/h7-10H,6H2,1-5H3
InChIKeyHIJVBYIKDFGUFP-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.33
Rot. Bonds2

About 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one

4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 59333179) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID59333179
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2cc(C(C)C)ccc21
InChIInChI=1S/C15H21NO2/c1-6-16-12-8-7-11(10(2)3)9-13(12)18-15(4,5)14(16)17/h7-10H,6H2,1-5H3
InChIKeyHIJVBYIKDFGUFP-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82339741
4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
CID 89210487
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
1-ethyl-5-(1-hydroxyethyl)-3,3-dimethylindol-2-one
CID 82172383
5-(1-aminoethyl)-1-ethyl-3,3-dimethylindol-2-one
CID 82172369
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
4-[2-(dimethylamino)ethyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063735
1-ethyl-5-(1-hydroxy-2-methylpropyl)-3,3-dimethylindol-2-one
CID 82172385
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
4-(2-methoxyethyl)-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333197
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82028717

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one (CID 59333179) is 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C)Oc2cc(C(C)C)ccc21.
What is the InChIKey of 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is HIJVBYIKDFGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-6-16-12-8-7-11(10(2)3)9-13(12)18-15(4,5)14(16)17/h7-10H,6H2,1-5H3.
What are the key properties of 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one?
4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59333179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).