9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile

C18H17N3 — CID 146280488

IUPAC9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile
SMILESCC/C=C\C=C(\C#N)C1=CN(C)C2=CC1C(C#N)=CC=C2
InChIInChI=1S/C18H17N3/c1-3-4-5-7-15(12-20)18-13-21(2)16-9-6-8-14(11-19)17(18)10-16/h4-10,13,17H,3H2,1-2H3/b5-4-,15-7-
InChIKeySCBDMVDAOSDBAL-NAOUQGLUSA-N
MW275.36 g/mol
LogP3.75
Rot. Bonds3

About 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile

9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile (PubChem CID 146280488) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile.

Molecular Properties

Compound Name9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile
PubChem CID146280488
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile
SMILESCC/C=C\C=C(\C#N)C1=CN(C)C2=CC1C(C#N)=CC=C2
InChIInChI=1S/C18H17N3/c1-3-4-5-7-15(12-20)18-13-21(2)16-9-6-8-14(11-19)17(18)10-16/h4-10,13,17H,3H2,1-2H3/b5-4-,15-7-
InChIKeySCBDMVDAOSDBAL-NAOUQGLUSA-N
XLogP3.75
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile?
The IUPAC name of 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile (CID 146280488) is 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile.
What is the SMILES notation for 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile?
The canonical SMILES for 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile is CC/C=C\C=C(\C#N)C1=CN(C)C2=CC1C(C#N)=CC=C2.
What is the InChIKey of 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile?
The InChIKey is SCBDMVDAOSDBAL-NAOUQGLUSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-4-5-7-15(12-20)18-13-21(2)16-9-6-8-14(11-19)17(18)10-16/h4-10,13,17H,3H2,1-2H3/b5-4-,15-7-.
What are the key properties of 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile?
9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile is sourced from PubChem (CID 146280488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).