5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine

C13H13Cl2N3O — CID 80720938

IUPAC5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H13Cl2N3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17)
InChIKeyCAHACYBCNFMZTF-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.42
Rot. Bonds1

About 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine

5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (PubChem CID 80720938) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
PubChem CID80720938
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H13Cl2N3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17)
InChIKeyCAHACYBCNFMZTF-UHFFFAOYSA-N
XLogP3.42
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The IUPAC name of 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (CID 80720938) is 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is Nc1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2.
What is the InChIKey of 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The InChIKey is CAHACYBCNFMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17).
What are the key properties of 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine has a molecular weight of 298.17 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 80720938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).