1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one

C13H17NO2 — CID 10536866

IUPAC1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1OCCc2ccccc21
InChIInChI=1S/C13H17NO2/c1-3-10(2)13(15)14-12-7-5-4-6-11(12)8-9-16-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZHBLONJGSUCHTO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.55
Rot. Bonds2

About 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one

1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one (PubChem CID 10536866) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one
PubChem CID10536866
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1OCCc2ccccc21
InChIInChI=1S/C13H17NO2/c1-3-10(2)13(15)14-12-7-5-4-6-11(12)8-9-16-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZHBLONJGSUCHTO-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylbutan-1-one
CID 114744106
1-hydroxy-3,4-dihydro-2,1-benzoxazine
CID 152618983
ethane;2-methylbutanamide;1,2,3,4-tetrahydronaphthalene
CID 144636496
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763090
(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
2-(2,3-dihydroindol-1-yl)pentan-3-one
CID 64868632
1-tert-butyl-3,4-dihydro-2,1-benzoxazine
CID 89212009
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
1-(3-oxopentan-2-yl)-3,4-dihydroquinolin-2-one
CID 64865861
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one (CID 10536866) is 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one is CCC(C)C(=O)N1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one?
The InChIKey is ZHBLONJGSUCHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10(2)13(15)14-12-7-5-4-6-11(12)8-9-16-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one?
1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 10536866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).