3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H13ClN2O4 — CID 80611760

IUPAC3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(12(9)16(18)19)13(17)15-10-6-7-4-5-11(10)20-7/h1-3,7,10-11H,4-6H2,(H,15,17)
InChIKeyHMRCQHPPRGTOGK-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.30
Rot. Bonds3

About 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80611760) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80611760
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(12(9)16(18)19)13(17)15-10-6-7-4-5-11(10)20-7/h1-3,7,10-11H,4-6H2,(H,15,17)
InChIKeyHMRCQHPPRGTOGK-UHFFFAOYSA-N
XLogP2.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
2-chloro-5-hydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 106502018
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
3-chloro-2-nitro-N-(oxan-3-yl)benzamide
CID 79831055
3-fluoro-2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80732424
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558804
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
3-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 79832497
3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
CID 115681576
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80611760) is 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is O=C(NC1CC2CCC1O2)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is HMRCQHPPRGTOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(12(9)16(18)19)13(17)15-10-6-7-4-5-11(10)20-7/h1-3,7,10-11H,4-6H2,(H,15,17).
What are the key properties of 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 296.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80611760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).