bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine

C13H18N2O — CID 174297786

IUPACbicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine
SMILESCCNc1ccccn1.O=C1C2CCC1C2
InChIInChI=1S/C7H10N2.C6H8O/c1-2-8-7-5-3-4-6-9-7;7-6-4-1-2-5(6)3-4/h3-6H,2H2,1H3,(H,8,9);4-5H,1-3H2
InChIKeyJQUHGZQYTWKJNH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.50
Rot. Bonds2

About bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine

bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine (PubChem CID 174297786) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine.

Molecular Properties

Compound Namebicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine
PubChem CID174297786
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Namebicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine
SMILESCCNc1ccccn1.O=C1C2CCC1C2
InChIInChI=1S/C7H10N2.C6H8O/c1-2-8-7-5-3-4-6-9-7;7-6-4-1-2-5(6)3-4/h3-6H,2H2,1H3,(H,8,9);4-5H,1-3H2
InChIKeyJQUHGZQYTWKJNH-UHFFFAOYSA-N
XLogP2.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine?
The IUPAC name of bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine (CID 174297786) is bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine.
What is the SMILES notation for bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine?
The canonical SMILES for bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine is CCNc1ccccn1.O=C1C2CCC1C2.
What is the InChIKey of bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine?
The InChIKey is JQUHGZQYTWKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H8O/c1-2-8-7-5-3-4-6-9-7;7-6-4-1-2-5(6)3-4/h3-6H,2H2,1H3,(H,8,9);4-5H,1-3H2.
What are the key properties of bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine?
bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine has a molecular weight of 218.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.1.1]hexan-5-one;N-ethylpyridin-2-amine is sourced from PubChem (CID 174297786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).