1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one

C13H17NO2 — CID 39104157

IUPAC1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)OCCN2CC
InChIInChI=1S/C13H17NO2/c1-3-12(15)10-5-6-11-13(9-10)16-8-7-14(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNDJPVZODCJAAGC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one

1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one (PubChem CID 39104157) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one
PubChem CID39104157
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)OCCN2CC
InChIInChI=1S/C13H17NO2/c1-3-12(15)10-5-6-11-13(9-10)16-8-7-14(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNDJPVZODCJAAGC-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 39104414
N,4-diethyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82063139
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
CID 69131153
14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
CID 171441561
4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 89030466
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
5-[(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]thiophene-3-carboxamide
CID 75508171
(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
CID 82058002
N,N-diethyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 153387459

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one?
The IUPAC name of 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one (CID 39104157) is 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one?
The canonical SMILES for 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one is CCC(=O)c1ccc2c(c1)OCCN2CC.
What is the InChIKey of 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one?
The InChIKey is NDJPVZODCJAAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-12(15)10-5-6-11-13(9-10)16-8-7-14(11)4-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one?
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one is sourced from PubChem (CID 39104157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).