2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane

C13H18ClN — CID 88877715

IUPAC2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
SMILESC=C/C(Cl)=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C13H18ClN/c1-3-9(7-10(14)4-2)12-8-11-5-6-13(12)15-11/h3-4,7,11-13,15H,2,5-6,8H2,1H3/b9-3+,10-7+
InChIKeyWHJACFUTYOMRPM-NCOOIIRRSA-N
MW223.75 g/mol
LogP3.38
Rot. Bonds3

About 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane

2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane (PubChem CID 88877715) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
PubChem CID88877715
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
SMILESC=C/C(Cl)=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C13H18ClN/c1-3-9(7-10(14)4-2)12-8-11-5-6-13(12)15-11/h3-4,7,11-13,15H,2,5-6,8H2,1H3/b9-3+,10-7+
InChIKeyWHJACFUTYOMRPM-NCOOIIRRSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane (CID 88877715) is 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane is C=C/C(Cl)=C\C(=C/C)C1CC2CCC1N2.
What is the InChIKey of 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is WHJACFUTYOMRPM-NCOOIIRRSA-N. The full InChI is InChI=1S/C13H18ClN/c1-3-9(7-10(14)4-2)12-8-11-5-6-13(12)15-11/h3-4,7,11-13,15H,2,5-6,8H2,1H3/b9-3+,10-7+.
What are the key properties of 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 223.75 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 88877715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).