3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide

C13H17N3O4 — CID 80715844

IUPAC3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
SMILESCCNc1cc(C(=O)NC2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyAQWJIMREPXQFTD-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.55
Rot. Bonds5

About 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide

3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide (PubChem CID 80715844) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
PubChem CID80715844
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
SMILESCCNc1cc(C(=O)NC2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyAQWJIMREPXQFTD-UHFFFAOYSA-N
XLogP1.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

3-(methylamino)-4-nitro-N-(oxan-3-yl)benzamide
CID 63362522
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
4-(ethylamino)-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 82728855
2-(ethylamino)-4-methyl-N-(oxolan-3-yl)benzamide
CID 80714846
2-(ethylamino)-5-nitro-N-(oxan-4-yl)benzamide
CID 62170102
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
4-ethyl-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80715253
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide?
The IUPAC name of 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide (CID 80715844) is 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide is CCNc1cc(C(=O)NC2CCOC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide?
The InChIKey is AQWJIMREPXQFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide?
3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 80715844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).