3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole

C13H10BrNO2 — CID 154711220

IUPAC3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole
SMILESC#CCc1c(-c2cccc(Br)c2)noc1OC
InChIInChI=1S/C13H10BrNO2/c1-3-5-11-12(15-17-13(11)16-2)9-6-4-7-10(14)8-9/h1,4,6-8H,5H2,2H3
InChIKeyYHRCMLHNOKWJCV-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.29
Rot. Bonds3

About 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole

3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole (PubChem CID 154711220) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole
PubChem CID154711220
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole
SMILESC#CCc1c(-c2cccc(Br)c2)noc1OC
InChIInChI=1S/C13H10BrNO2/c1-3-5-11-12(15-17-13(11)16-2)9-6-4-7-10(14)8-9/h1,4,6-8H,5H2,2H3
InChIKeyYHRCMLHNOKWJCV-UHFFFAOYSA-N
XLogP3.29
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-4-(3-methoxyphenyl)-1,2-oxazol-5-amine
CID 61261442
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
4-bromo-3-(3-bromophenyl)-1,2-oxazole
CID 14372258
[3-(3-bromophenyl)-5-(2,4,5-trifluorophenyl)-1,2-oxazol-4-yl]methanol
CID 131867155
2-(3-bromophenyl)-4-methoxy-1,3-thiazole
CID 116891841
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
3-(3-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 50805427
4-(3-bromophenyl)-3-(3-fluoro-4-methylphenyl)-1,2-oxazol-5-amine
CID 43560893
3-(3-bromophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805848
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole?
The IUPAC name of 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole (CID 154711220) is 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole?
The canonical SMILES for 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole is C#CCc1c(-c2cccc(Br)c2)noc1OC.
What is the InChIKey of 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole?
The InChIKey is YHRCMLHNOKWJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-3-5-11-12(15-17-13(11)16-2)9-6-4-7-10(14)8-9/h1,4,6-8H,5H2,2H3.
What are the key properties of 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole?
3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole has a molecular weight of 292.13 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole is sourced from PubChem (CID 154711220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).