3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H14Cl2N2O2 — CID 80715634

IUPAC3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNc1cc(C(=O)NC2CC3CCC2O3)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O2/c14-8-3-6(4-9(16)12(8)15)13(18)17-10-5-7-1-2-11(10)19-7/h3-4,7,10-11H,1-2,5,16H2,(H,17,18)
InChIKeyYCTYXTNKAZTZFV-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.63
Rot. Bonds2

About 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80715634) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80715634
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNc1cc(C(=O)NC2CC3CCC2O3)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O2/c14-8-3-6(4-9(16)12(8)15)13(18)17-10-5-7-1-2-11(10)19-7/h3-4,7,10-11H,1-2,5,16H2,(H,17,18)
InChIKeyYCTYXTNKAZTZFV-UHFFFAOYSA-N
XLogP2.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80715634) is 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is Nc1cc(C(=O)NC2CC3CCC2O3)cc(Cl)c1Cl.
What is the InChIKey of 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is YCTYXTNKAZTZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c14-8-3-6(4-9(16)12(8)15)13(18)17-10-5-7-1-2-11(10)19-7/h3-4,7,10-11H,1-2,5,16H2,(H,17,18).
What are the key properties of 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 301.17 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).