2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one

C13H16N2O2 — CID 116990987

IUPAC2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C2CC(N)C2)Oc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-15-10-4-2-3-5-11(10)17-12(13(15)16)8-6-9(14)7-8/h2-5,8-9,12H,6-7,14H2,1H3
InChIKeyKMURJWHTPUSQGT-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.15
Rot. Bonds1

About 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one

2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116990987) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116990987
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C2CC(N)C2)Oc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-15-10-4-2-3-5-11(10)17-12(13(15)16)8-6-9(14)7-8/h2-5,8-9,12H,6-7,14H2,1H3
InChIKeyKMURJWHTPUSQGT-UHFFFAOYSA-N
XLogP1.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
CID 116991022
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 22599547
(3S,5S)-3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 129383805
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
2-(1-amino-3-methylbutan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116991050
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990965
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990980
4-methyl-2-[2-(methylamino)propan-2-yl]-1,4-benzoxazin-3-one
CID 116990998
3-amino-1,5-dimethyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 22312414

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one (CID 116990987) is 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(C2CC(N)C2)Oc2ccccc21.
What is the InChIKey of 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KMURJWHTPUSQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15-10-4-2-3-5-11(10)17-12(13(15)16)8-6-9(14)7-8/h2-5,8-9,12H,6-7,14H2,1H3.
What are the key properties of 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one?
2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116990987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).