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

C12H12N4O4 — CID 115548682

IUPAC3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])no1
InChIInChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(13)11(9)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyWQQTULRPKVBOLQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.40
Rot. Bonds4

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

3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide (PubChem CID 115548682) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
PubChem CID115548682
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])no1
InChIInChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(13)11(9)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyWQQTULRPKVBOLQ-UHFFFAOYSA-N
XLogP1.40
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 115677738
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridine-2-carboxamide
CID 113447693
2-amino-4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 63110385
5-amino-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-4-carboxamide
CID 115330671
2-amino-4-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79722571
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 115549498
2-hydroxy-4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47398917
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 112578662

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide (CID 115548682) is 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide is Cc1cc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])no1.
What is the InChIKey of 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide?
The InChIKey is WQQTULRPKVBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(13)11(9)16(18)19/h2-5H,6,13H2,1H3,(H,14,17).
What are the key properties of 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide?
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide has a molecular weight of 276.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 115548682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).