2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H13BrN2O4 — CID 80609434

IUPAC2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H13BrN2O4/c14-10-3-1-7(16(18)19)5-9(10)13(17)15-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6H2,(H,15,17)
InChIKeyBDBDPYAACWUAGJ-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.41
Rot. Bonds3

About 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80609434) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80609434
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H13BrN2O4/c14-10-3-1-7(16(18)19)5-9(10)13(17)15-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6H2,(H,15,17)
InChIKeyBDBDPYAACWUAGJ-UHFFFAOYSA-N
XLogP2.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.41
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

2-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80602019
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611760
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
CID 113428937
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
2,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 103760946
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80609434) is 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is O=C(NC1CC2CCC1O2)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is BDBDPYAACWUAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c14-10-3-1-7(16(18)19)5-9(10)13(17)15-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6H2,(H,15,17).
What are the key properties of 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 341.16 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80609434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).