(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane

C12H16ClN — CID 143091843

IUPAC(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C(=C\C=C(/C)Cl)[C@]12CNC[C@H]1C2
InChIInChI=1S/C12H16ClN/c1-3-10(5-4-9(2)13)12-6-11(12)7-14-8-12/h3-5,11,14H,1,6-8H2,2H3/b9-4+,10-5+/t11-,12+/m1/s1
InChIKeyFIEGYCXCEUUTDR-GCKRLQMPSA-N
MW209.72 g/mol
LogP2.85
Rot. Bonds3

About (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 143091843) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID143091843
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C(=C\C=C(/C)Cl)[C@]12CNC[C@H]1C2
InChIInChI=1S/C12H16ClN/c1-3-10(5-4-9(2)13)12-6-11(12)7-14-8-12/h3-5,11,14H,1,6-8H2,2H3/b9-4+,10-5+/t11-,12+/m1/s1
InChIKeyFIEGYCXCEUUTDR-GCKRLQMPSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.85
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 (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane (CID 143091843) is (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane is C=C/C(=C\C=C(/C)Cl)[C@]12CNC[C@H]1C2.
What is the InChIKey of (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FIEGYCXCEUUTDR-GCKRLQMPSA-N. The full InChI is InChI=1S/C12H16ClN/c1-3-10(5-4-9(2)13)12-6-11(12)7-14-8-12/h3-5,11,14H,1,6-8H2,2H3/b9-4+,10-5+/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 209.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143091843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).