4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide

C13H17N3O4 — CID 62350667

IUPAC4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,14H2,(H,15,17)
InChIKeyZVZKROGKEAUPNI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.33
Rot. Bonds4

About 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide

4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 62350667) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
PubChem CID62350667
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,14H2,(H,15,17)
InChIKeyZVZKROGKEAUPNI-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

4-amino-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 63707294
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 102741836
N-(cyclopropylmethyl)-3-hydrazinyl-4-nitrobenzamide
CID 62682327
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
2-amino-5-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63707297
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide (CID 62350667) is 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide is Nc1ccc(C(=O)NCC2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is ZVZKROGKEAUPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,14H2,(H,15,17).
What are the key properties of 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide?
4-amino-3-nitro-N-(oxan-4-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 4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 62350667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).