3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole

C9H13NO — CID 70549437

IUPAC3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole
SMILESC=C1OC=CN1CC=C(C)C
InChIInChI=1S/C9H13NO/c1-8(2)4-5-10-6-7-11-9(10)3/h4,6-7H,3,5H2,1-2H3
InChIKeyNTMSZZMCSPUBMV-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.23
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole

3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole (PubChem CID 70549437) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole
PubChem CID70549437
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole
SMILESC=C1OC=CN1CC=C(C)C
InChIInChI=1S/C9H13NO/c1-8(2)4-5-10-6-7-11-9(10)3/h4,6-7H,3,5H2,1-2H3
InChIKeyNTMSZZMCSPUBMV-UHFFFAOYSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole?
The IUPAC name of 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole (CID 70549437) is 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole?
The canonical SMILES for 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole is C=C1OC=CN1CC=C(C)C.
What is the InChIKey of 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole?
The InChIKey is NTMSZZMCSPUBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(2)4-5-10-6-7-11-9(10)3/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole?
3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole has a molecular weight of 151.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-2-methylidene-1,3-oxazole is sourced from PubChem (CID 70549437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).