4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide

C13H17N3O4 — CID 115649252

IUPAC4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CCOC1
InChIInChI=1S/C13H17N3O4/c1-8(10-4-5-20-7-10)15-13(17)9-2-3-11(14)12(6-9)16(18)19/h2-3,6,8,10H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyAXHBEOULNZPTJN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.33
Rot. Bonds4

About 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide

4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide (PubChem CID 115649252) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
PubChem CID115649252
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CCOC1
InChIInChI=1S/C13H17N3O4/c1-8(10-4-5-20-7-10)15-13(17)9-2-3-11(14)12(6-9)16(18)19/h2-3,6,8,10H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyAXHBEOULNZPTJN-UHFFFAOYSA-N
XLogP1.33
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99577391
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833
3-amino-4-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103812285
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The IUPAC name of 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide (CID 115649252) is 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide is CC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C1CCOC1.
What is the InChIKey of 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
The InChIKey is AXHBEOULNZPTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(10-4-5-20-7-10)15-13(17)9-2-3-11(14)12(6-9)16(18)19/h2-3,6,8,10H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide?
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide is sourced from PubChem (CID 115649252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).