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

C12H13NO2 — CID 112727331

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-5-12(14)13-8-9-15-11-7-4-3-6-10(11)13/h2-7H,8-9H2,1H3
InChIKeyDQZJKMFOERFJFP-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.99
Rot. Bonds1

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

1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one (PubChem CID 112727331) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
PubChem CID112727331
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-5-12(14)13-8-9-15-11-7-4-3-6-10(11)13/h2-7H,8-9H2,1H3
InChIKeyDQZJKMFOERFJFP-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
2,3-dihydro-1,4-benzoxazin-4-yl-(4,5-dimethylthiophen-3-yl)methanone
CID 84554311
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one (CID 112727331) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one is CC=CC(=O)N1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one?
The InChIKey is DQZJKMFOERFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-5-12(14)13-8-9-15-11-7-4-3-6-10(11)13/h2-7H,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one is sourced from PubChem (CID 112727331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).