3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one

C7H11NO2 — CID 15724050

IUPAC3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(C)C
InChIInChI=1S/C7H11NO2/c1-4(2)6-5(3)8-10-7(6)9/h4,6H,1-3H3
InChIKeyXHHPARLJYSAYEJ-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.19
Rot. Bonds1

About 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one

3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one (PubChem CID 15724050) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one
PubChem CID15724050
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(C)C
InChIInChI=1S/C7H11NO2/c1-4(2)6-5(3)8-10-7(6)9/h4,6H,1-3H3
InChIKeyXHHPARLJYSAYEJ-UHFFFAOYSA-N
XLogP1.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.19
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

3,4-Dimethyl-4,5-dihydro-1,2-oxazol-5-one
CID 544116
3-(Propan-2-yl)-4,5-dihydro-1,2-oxazol-5-one
CID 13351033
(r,s)-3,4-Dimethyl-4h-isoxazol-5-one
CID 642444
3-ethyl-4-methyl-4H-1,2-oxazol-5-one
CID 23397168
CID 59736103
CID 59736103
CID 91185384
CID 91185384
3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one
CID 163723320
4,4-Diethyl-3-methyl-1,2-oxazol-5-one
CID 13118801
4-Ethyl-3,4-dimethyl-1,2-oxazol-5-one
CID 13118803
4-ethyl-3-methyl-4H-1,2-oxazol-5-one
CID 13351035
5(4H)-Isoxazolone, 4-amino-3-methyl-4-(1-methylethyl)-
CID 15724065
(4R)-3,4-dimethyl-4H-1,2-oxazol-5-one
CID 98043456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one (CID 15724050) is 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1C(C)C.
What is the InChIKey of 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one?
The InChIKey is XHHPARLJYSAYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-4(2)6-5(3)8-10-7(6)9/h4,6H,1-3H3.
What are the key properties of 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one?
3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 15724050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).