2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide

C13H12BrN3O4 — CID 106551661

IUPAC2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1cnc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2Br)o1
InChIInChI=1S/C13H12BrN3O4/c1-7-6-15-13(21-7)8(2)16-12(18)9-4-3-5-10(11(9)14)17(19)20/h3-6,8H,1-2H3,(H,16,18)
InChIKeyZQMMZXZPTXLKGK-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.14
Rot. Bonds4

About 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide

2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 106551661) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide
PubChem CID106551661
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1cnc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2Br)o1
InChIInChI=1S/C13H12BrN3O4/c1-7-6-15-13(21-7)8(2)16-12(18)9-4-3-5-10(11(9)14)17(19)20/h3-6,8H,1-2H3,(H,16,18)
InChIKeyZQMMZXZPTXLKGK-UHFFFAOYSA-N
XLogP3.14
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1-(2-nitrophenyl)ethanamine
CID 103912148
3-amino-2-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 106387458
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388189
2-amino-5-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-3-carboxamide
CID 106389722
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
2-hydroxy-5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 103949071
2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 104620185
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-sulfanylbenzamide
CID 106390062
6-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-2-carboxamide
CID 103950214
5-chloro-2-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 103949119
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide (CID 106551661) is 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide is Cc1cnc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2Br)o1.
What is the InChIKey of 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is ZQMMZXZPTXLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-7-6-15-13(21-7)8(2)16-12(18)9-4-3-5-10(11(9)14)17(19)20/h3-6,8H,1-2H3,(H,16,18).
What are the key properties of 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide?
2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 354.16 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 106551661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).