3-nitro-4-(oxan-3-ylamino)benzamide

C12H15N3O4 — CID 55189150

IUPAC3-nitro-4-(oxan-3-ylamino)benzamide
SMILESNC(=O)c1ccc(NC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c13-12(16)8-3-4-10(11(6-8)15(17)18)14-9-2-1-5-19-7-9/h3-4,6,9,14H,1-2,5,7H2,(H2,13,16)
InChIKeyFQOWPEDZDWRRTO-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.28
Rot. Bonds4

About 3-nitro-4-(oxan-3-ylamino)benzamide

3-nitro-4-(oxan-3-ylamino)benzamide (PubChem CID 55189150) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-nitro-4-(oxan-3-ylamino)benzamide.

Molecular Properties

Compound Name3-nitro-4-(oxan-3-ylamino)benzamide
PubChem CID55189150
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-nitro-4-(oxan-3-ylamino)benzamide
SMILESNC(=O)c1ccc(NC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c13-12(16)8-3-4-10(11(6-8)15(17)18)14-9-2-1-5-19-7-9/h3-4,6,9,14H,1-2,5,7H2,(H2,13,16)
InChIKeyFQOWPEDZDWRRTO-UHFFFAOYSA-N
XLogP1.28
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.28
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'}

Analyze 3-nitro-4-(oxan-3-ylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
4-chloro-3-(oxolan-3-ylamino)benzamide
CID 63332059
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
3-(methylamino)-4-nitro-N-(oxan-3-yl)benzamide
CID 63362522

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(oxan-3-ylamino)benzamide?
The IUPAC name of 3-nitro-4-(oxan-3-ylamino)benzamide (CID 55189150) is 3-nitro-4-(oxan-3-ylamino)benzamide.
What is the SMILES notation for 3-nitro-4-(oxan-3-ylamino)benzamide?
The canonical SMILES for 3-nitro-4-(oxan-3-ylamino)benzamide is NC(=O)c1ccc(NC2CCCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(oxan-3-ylamino)benzamide?
The InChIKey is FQOWPEDZDWRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-12(16)8-3-4-10(11(6-8)15(17)18)14-9-2-1-5-19-7-9/h3-4,6,9,14H,1-2,5,7H2,(H2,13,16).
What are the key properties of 3-nitro-4-(oxan-3-ylamino)benzamide?
3-nitro-4-(oxan-3-ylamino)benzamide has a molecular weight of 265.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(oxan-3-ylamino)benzamide is sourced from PubChem (CID 55189150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).