5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one

C9H10BrNO2 — CID 163823716

IUPAC5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
SMILESC=C/C=C(/Br)c1oc(=O)n(C)c1C
InChIInChI=1S/C9H10BrNO2/c1-4-5-7(10)8-6(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b7-5+
InChIKeyNXPYOJVJBSIBCC-FNORWQNLSA-N
MW244.09 g/mol
LogP2.21
Rot. Bonds2

About 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one

5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one (PubChem CID 163823716) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
PubChem CID163823716
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
SMILESC=C/C=C(/Br)c1oc(=O)n(C)c1C
InChIInChI=1S/C9H10BrNO2/c1-4-5-7(10)8-6(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b7-5+
InChIKeyNXPYOJVJBSIBCC-FNORWQNLSA-N
XLogP2.21
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 132063615
5-ethenyl-3-ethyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 142026365
4,5-Bis(ethenyl)-3-methyl-1,3-oxazol-2-one;ethane
CID 143201376
4,5-Bis(ethenyl)-3-methyl-1,3-oxazol-2-one
CID 143201377
3-Methylcyclohepta[d][1,3]oxazol-2-one
CID 143468987
5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
CID 155359801
ethane;5-ethenyl-3-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 168165812
5-ethenyl-3-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 168165813
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-methyl-1,3-oxazol-2-one
CID 170181294
lithium (3-bromobenzene-2-id-1-yl) N,N-diethylcarbamate
CID 49841521

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The IUPAC name of 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one (CID 163823716) is 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one.
What is the SMILES notation for 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The canonical SMILES for 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one is C=C/C=C(/Br)c1oc(=O)n(C)c1C.
What is the InChIKey of 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
The InChIKey is NXPYOJVJBSIBCC-FNORWQNLSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-4-5-7(10)8-6(2)11(3)9(12)13-8/h4-5H,1H2,2-3H3/b7-5+.
What are the key properties of 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one?
5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one has a molecular weight of 244.09 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one is sourced from PubChem (CID 163823716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).