3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide

C13H17N3O4 — CID 115548779

IUPAC3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCC2CCCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-5-1-4-10(12(11)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8,14H2,(H,15,17)
InChIKeyCNHAVPOFNDXSDG-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.33
Rot. Bonds4

About 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide

3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide (PubChem CID 115548779) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
PubChem CID115548779
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCC2CCCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-5-1-4-10(12(11)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8,14H2,(H,15,17)
InChIKeyCNHAVPOFNDXSDG-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

2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
2-hydroxy-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 61073826
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
2-amino-4,5-dimethoxy-N-(oxan-3-ylmethyl)benzamide
CID 61140420
4-amino-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 81240575
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
CID 115549268
N-[[(3R)-oxan-3-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 94194267
4-amino-2-chloro-N-(oxan-3-ylmethyl)benzamide
CID 61140038
3-amino-2,6-difluoro-N-(oxan-3-ylmethyl)benzamide
CID 79773802
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide?
The IUPAC name of 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide (CID 115548779) is 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide?
The canonical SMILES for 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide is Nc1cccc(C(=O)NCC2CCCOC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide?
The InChIKey is CNHAVPOFNDXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11-5-1-4-10(12(11)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8,14H2,(H,15,17).
What are the key properties of 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide?
3-amino-2-nitro-N-(oxan-3-ylmethyl)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 3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide is sourced from PubChem (CID 115548779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).