3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

C13H14N2O5 — CID 99833611

IUPAC3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H14N2O5/c16-11-5-7(1-3-10(11)15(18)19)13(17)14-9-6-8-2-4-12(9)20-8/h1,3,5,8-9,12,16H,2,4,6H2,(H,14,17)/t8-,9+,12-/m1/s1
InChIKeyFZNSNTCNOVLVPY-VDDIYKPWSA-N
MW278.26 g/mol
LogP1.35
Rot. Bonds3

About 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 99833611) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID99833611
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H14N2O5/c16-11-5-7(1-3-10(11)15(18)19)13(17)14-9-6-8-2-4-12(9)20-8/h1,3,5,8-9,12,16H,2,4,6H2,(H,14,17)/t8-,9+,12-/m1/s1
InChIKeyFZNSNTCNOVLVPY-VDDIYKPWSA-N
XLogP1.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.35
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-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-sulfamoylbenzamide
CID 80611769
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
N-(4,4-dimethylcyclohexyl)-3-hydroxy-4-nitrobenzamide
CID 103711757
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270
N-(2-ethylsulfanylcyclopentyl)-3-hydroxy-4-nitrobenzamide
CID 103747794
2,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 103760946
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (CID 99833611) is 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is FZNSNTCNOVLVPY-VDDIYKPWSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11-5-7(1-3-10(11)15(18)19)13(17)14-9-6-8-2-4-12(9)20-8/h1,3,5,8-9,12,16H,2,4,6H2,(H,14,17)/t8-,9+,12-/m1/s1.
What are the key properties of 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 278.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 99833611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).