3-(2-methylpropyl)-4H-1,2-oxazol-5-one

C7H11NO2 — CID 58439480

IUPAC3-(2-methylpropyl)-4H-1,2-oxazol-5-one
SMILESCC(C)CC1=NOC(=O)C1
InChIInChI=1S/C7H11NO2/c1-5(2)3-6-4-7(9)10-8-6/h5H,3-4H2,1-2H3
InChIKeyYLIHVYLFJIKMBN-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.34
Rot. Bonds2

About 3-(2-methylpropyl)-4H-1,2-oxazol-5-one

3-(2-methylpropyl)-4H-1,2-oxazol-5-one (PubChem CID 58439480) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4H-1,2-oxazol-5-one
PubChem CID58439480
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-(2-methylpropyl)-4H-1,2-oxazol-5-one
SMILESCC(C)CC1=NOC(=O)C1
InChIInChI=1S/C7H11NO2/c1-5(2)3-6-4-7(9)10-8-6/h5H,3-4H2,1-2H3
InChIKeyYLIHVYLFJIKMBN-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(Propan-2-yl)-4,5-dihydro-1,2-oxazol-5-one
CID 13351033
3-Cyclopropyl-4,5-dihydro-1,2-oxazol-5-one
CID 11040700
3-(3-Methylbutyl)-4,5-dihydro-1,2-oxazol-5-one
CID 137648546
alpha'-Oximino-alpha-methyladipinsauredimethylester
CID 129629701
3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
CID 11030252
Cyclopentanecarboxylicacid, 3-(hydroxyimino)-
CID 239216
methyl (2E)-2-hydroxyiminocyclopentane-1-carboxylate
CID 15297219
(2Z)-2-hydroxyimino-5-methylhexanoic acid
CID 20402979
3-ethyl-4-methyl-4H-1,2-oxazol-5-one
CID 23397168
3-cyclopropyl-4-methyl-4H-1,2-oxazol-5-one
CID 83845395
Methyl 2-hydroxyiminocyclopentane-1-carboxylate
CID 86184037
Methyl 2-hydroxyimino-5-methylhexanoate
CID 88176702

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(2-methylpropyl)-4H-1,2-oxazol-5-one (CID 58439480) is 3-(2-methylpropyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(2-methylpropyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(2-methylpropyl)-4H-1,2-oxazol-5-one is CC(C)CC1=NOC(=O)C1.
What is the InChIKey of 3-(2-methylpropyl)-4H-1,2-oxazol-5-one?
The InChIKey is YLIHVYLFJIKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)3-6-4-7(9)10-8-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-4H-1,2-oxazol-5-one?
3-(2-methylpropyl)-4H-1,2-oxazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 58439480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).