5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide

C13H11BrN2O2 — CID 3238993

IUPAC5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C13H11BrN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-3-5-10(14)6-4-9/h2-6,8H,1,7H2,(H,15,17)
InChIKeySZRLUKFNVNZUDL-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.02
Rot. Bonds4

About 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide (PubChem CID 3238993) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide
PubChem CID3238993
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C13H11BrN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-3-5-10(14)6-4-9/h2-6,8H,1,7H2,(H,15,17)
InChIKeySZRLUKFNVNZUDL-UHFFFAOYSA-N
XLogP3.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide (CID 3238993) is 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide is C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1.
What is the InChIKey of 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The InChIKey is SZRLUKFNVNZUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-3-5-10(14)6-4-9/h2-6,8H,1,7H2,(H,15,17).
What are the key properties of 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide has a molecular weight of 307.15 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-prop-2-enyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3238993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).