3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide

C12H12N4O4 — CID 115548971

IUPAC3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
SMILESCCNc1cccc(C(=O)Nc2ccon2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-2-13-9-5-3-4-8(11(9)16(18)19)12(17)14-10-6-7-20-15-10/h3-7,13H,2H2,1H3,(H,14,15,17)
InChIKeyYAPYOOWHHMIFPU-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.27
Rot. Bonds5

About 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide

3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 115548971) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
PubChem CID115548971
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
SMILESCCNc1cccc(C(=O)Nc2ccon2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-2-13-9-5-3-4-8(11(9)16(18)19)12(17)14-10-6-7-20-15-10/h3-7,13H,2H2,1H3,(H,14,15,17)
InChIKeyYAPYOOWHHMIFPU-UHFFFAOYSA-N
XLogP2.27
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408519
3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
CID 115549338
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 115549100
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
2-amino-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62902190
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-bromo-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62904187
3-(ethylamino)-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 115548455

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide (CID 115548971) is 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide is CCNc1cccc(C(=O)Nc2ccon2)c1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is YAPYOOWHHMIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-2-13-9-5-3-4-8(11(9)16(18)19)12(17)14-10-6-7-20-15-10/h3-7,13H,2H2,1H3,(H,14,15,17).
What are the key properties of 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide?
3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 276.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 115548971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).