1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone

C10H13NO2 — CID 13493138

IUPAC1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone
SMILESCC(=O)C1CCCc2onc(C)c21
InChIInChI=1S/C10H13NO2/c1-6-10-8(7(2)12)4-3-5-9(10)13-11-6/h8H,3-5H2,1-2H3
InChIKeyXEVOEDQPGMAIMO-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.99
Rot. Bonds1

About 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone

1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone (PubChem CID 13493138) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone
PubChem CID13493138
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone
SMILESCC(=O)C1CCCc2onc(C)c21
InChIInChI=1S/C10H13NO2/c1-6-10-8(7(2)12)4-3-5-9(10)13-11-6/h8H,3-5H2,1-2H3
InChIKeyXEVOEDQPGMAIMO-UHFFFAOYSA-N
XLogP1.99
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone
CID 105440426
3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-4-carboxylic acid
CID 82407973
1-(2-propan-2-ylidenecyclopentyl)ethanone
CID 102250451
3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-4-carboxylic acid
CID 83861487
2-(3-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-4-yl)propan-1-amine
CID 83906447
2,4-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 141469866
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
CID 10755338
[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 10062304
3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
CID 82624649
[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
CID 919282
3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid
CID 105464779

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone (CID 13493138) is 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone is CC(=O)C1CCCc2onc(C)c21.
What is the InChIKey of 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone?
The InChIKey is XEVOEDQPGMAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-10-8(7(2)12)4-3-5-9(10)13-11-6/h8H,3-5H2,1-2H3.
What are the key properties of 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone?
1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone is sourced from PubChem (CID 13493138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).