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

C13H17N3O4 — CID 82995576

IUPAC4-nitro-3-(oxan-3-ylmethylamino)benzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCOC2)c1
InChIInChI=1S/C13H17N3O4/c14-13(17)10-3-4-12(16(18)19)11(6-10)15-7-9-2-1-5-20-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H2,14,17)
InChIKeyXVOGOSXRFUVDMU-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.53
Rot. Bonds5

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

4-nitro-3-(oxan-3-ylmethylamino)benzamide (PubChem CID 82995576) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-nitro-3-(oxan-3-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-nitro-3-(oxan-3-ylmethylamino)benzamide
PubChem CID82995576
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-nitro-3-(oxan-3-ylmethylamino)benzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCOC2)c1
InChIInChI=1S/C13H17N3O4/c14-13(17)10-3-4-12(16(18)19)11(6-10)15-7-9-2-1-5-20-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H2,14,17)
InChIKeyXVOGOSXRFUVDMU-UHFFFAOYSA-N
XLogP1.53
TPSA107.49 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 ≤ 51.53
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-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
3-amino-4-(oxolan-3-ylmethylamino)benzamide
CID 62822752
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
3-methyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43706987
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
CID 82995436
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(oxan-3-ylmethylamino)benzamide?
The IUPAC name of 4-nitro-3-(oxan-3-ylmethylamino)benzamide (CID 82995576) is 4-nitro-3-(oxan-3-ylmethylamino)benzamide.
What is the SMILES notation for 4-nitro-3-(oxan-3-ylmethylamino)benzamide?
The canonical SMILES for 4-nitro-3-(oxan-3-ylmethylamino)benzamide is NC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCOC2)c1.
What is the InChIKey of 4-nitro-3-(oxan-3-ylmethylamino)benzamide?
The InChIKey is XVOGOSXRFUVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-13(17)10-3-4-12(16(18)19)11(6-10)15-7-9-2-1-5-20-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H2,14,17).
What are the key properties of 4-nitro-3-(oxan-3-ylmethylamino)benzamide?
4-nitro-3-(oxan-3-ylmethylamino)benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(oxan-3-ylmethylamino)benzamide is sourced from PubChem (CID 82995576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).