N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C13H13BrN2O2 — CID 1247401

IUPACN-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCc1ccccc1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-12(9(2)18-16-8)13(17)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeySMIAHNNUVZYXLO-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.98
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 1247401) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID1247401
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCc1ccccc1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-12(9(2)18-16-8)13(17)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeySMIAHNNUVZYXLO-UHFFFAOYSA-N
XLogP2.98
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mls003170801
CID 332790
N-(2-fluorobenzyl)-3,5-dimethyl-4-isoxazolecarboxamide
CID 1247514
3-ethyl-5-methyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 17174146
N-(2-bromo-4,6-difluorophenyl)-3,5-dimethyl-4-isoxazolecarboxamide
CID 1246606
1-[(3,5-Dimethyl-4-isoxazolyl)carbonyl]-4-(2-phenylethyl)piperazine
CID 1247127
3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazole-4-carboxamide
CID 2225201
N-benzyl-3,5-dimethyl-4-isoxazolecarboxamide
CID 2304308
N-[1-(3,4-dimethylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2970413
3,5-dimethyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 3650912
N-benzyl-N,3,5-trimethylisoxazole-4-carboxamide
CID 2741538
3-ethyl-N-[2-(4-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3360516
N-[2-(2-bromoanilino)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9504233

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 1247401) is N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is SMIAHNNUVZYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-12(9(2)18-16-8)13(17)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1247401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).