2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile

C10H13ClN2 — CID 131233022

IUPAC2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile
SMILESN#CC1CC2CC1CN2C/C=C/Cl
InChIInChI=1S/C10H13ClN2/c11-2-1-3-13-7-9-5-10(13)4-8(9)6-12/h1-2,8-10H,3-5,7H2/b2-1+
InChIKeyQLZWUBRYNQNRPI-OWOJBTEDSA-N
MW196.68 g/mol
LogP1.97
Rot. Bonds2

About 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile

2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile (PubChem CID 131233022) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile
PubChem CID131233022
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile
SMILESN#CC1CC2CC1CN2C/C=C/Cl
InChIInChI=1S/C10H13ClN2/c11-2-1-3-13-7-9-5-10(13)4-8(9)6-12/h1-2,8-10H,3-5,7H2/b2-1+
InChIKeyQLZWUBRYNQNRPI-OWOJBTEDSA-N
XLogP1.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile (CID 131233022) is 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile is N#CC1CC2CC1CN2C/C=C/Cl.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile?
The InChIKey is QLZWUBRYNQNRPI-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H13ClN2/c11-2-1-3-13-7-9-5-10(13)4-8(9)6-12/h1-2,8-10H,3-5,7H2/b2-1+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile?
2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile has a molecular weight of 196.68 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane-5-carbonitrile is sourced from PubChem (CID 131233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).