3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C13H16N2 — CID 142422274

IUPAC3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESC=C(C)/C=C\C(=C)N1CC2C(C#N)C2C1
InChIInChI=1S/C13H16N2/c1-9(2)4-5-10(3)15-7-12-11(6-14)13(12)8-15/h4-5,11-13H,1,3,7-8H2,2H3/b5-4-
InChIKeyGTANHDBLPUQSIL-PLNGDYQASA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds3

About 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 142422274) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID142422274
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESC=C(C)/C=C\C(=C)N1CC2C(C#N)C2C1
InChIInChI=1S/C13H16N2/c1-9(2)4-5-10(3)15-7-12-11(6-14)13(12)8-15/h4-5,11-13H,1,3,7-8H2,2H3/b5-4-
InChIKeyGTANHDBLPUQSIL-PLNGDYQASA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 142422274) is 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is C=C(C)/C=C\C(=C)N1CC2C(C#N)C2C1.
What is the InChIKey of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is GTANHDBLPUQSIL-PLNGDYQASA-N. The full InChI is InChI=1S/C13H16N2/c1-9(2)4-5-10(3)15-7-12-11(6-14)13(12)8-15/h4-5,11-13H,1,3,7-8H2,2H3/b5-4-.
What are the key properties of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 142422274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).