N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide

C13H12BrN3O3 — CID 9456810

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccccc2Br)on1
InChIInChI=1S/C13H12BrN3O3/c1-8-6-11(20-17-8)13(19)15-7-12(18)16-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3,(H,15,19)(H,16,18)
InChIKeyPHBJEMAAWSVLOA-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.11
Rot. Bonds4

About N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 9456810) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID9456810
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccccc2Br)on1
InChIInChI=1S/C13H12BrN3O3/c1-8-6-11(20-17-8)13(19)15-7-12(18)16-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3,(H,15,19)(H,16,18)
InChIKeyPHBJEMAAWSVLOA-UHFFFAOYSA-N
XLogP2.11
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 9456810) is N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCC(=O)Nc2ccccc2Br)on1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is PHBJEMAAWSVLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-6-11(20-17-8)13(19)15-7-12(18)16-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3,(H,15,19)(H,16,18).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 9456810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).