5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide

C13H16N2O5 — CID 102741836

IUPAC5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-10-1-2-12(15(18)19)11(7-10)13(17)14-8-9-3-5-20-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,14,17)
InChIKeyRNACKHSZGSWBSU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.46
Rot. Bonds4

About 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide

5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 102741836) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
PubChem CID102741836
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-10-1-2-12(15(18)19)11(7-10)13(17)14-8-9-3-5-20-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,14,17)
InChIKeyRNACKHSZGSWBSU-UHFFFAOYSA-N
XLogP1.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.46
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

5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
5-hydroxy-2-nitro-N-(oxan-3-yl)benzamide
CID 102741811
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
2,4-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103614166
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
N-[2-[cyclopropyl(methyl)amino]propyl]-5-hydroxy-2-nitrobenzamide
CID 107363049
2-amino-N-(cyclopentylmethyl)-5-hydroxybenzamide
CID 107074042

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide (CID 102741836) is 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is RNACKHSZGSWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-10-1-2-12(15(18)19)11(7-10)13(17)14-8-9-3-5-20-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,14,17).
What are the key properties of 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide?
5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 280.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 102741836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).