3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole

C7H9NO — CID 139837831

IUPAC3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole
SMILESCC#CC1CC(C)=NO1
InChIInChI=1S/C7H9NO/c1-3-4-7-5-6(2)8-9-7/h7H,5H2,1-2H3
InChIKeyDAPWMMZEEHAVRA-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.17
Rot. Bonds

About 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole

3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole (PubChem CID 139837831) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole
PubChem CID139837831
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole
SMILESCC#CC1CC(C)=NO1
InChIInChI=1S/C7H9NO/c1-3-4-7-5-6(2)8-9-7/h7H,5H2,1-2H3
InChIKeyDAPWMMZEEHAVRA-UHFFFAOYSA-N
XLogP1.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole (CID 139837831) is 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole is CC#CC1CC(C)=NO1.
What is the InChIKey of 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole?
The InChIKey is DAPWMMZEEHAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-4-7-5-6(2)8-9-7/h7H,5H2,1-2H3.
What are the key properties of 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole?
3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole has a molecular weight of 123.15 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-1-ynyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 139837831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).