9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile

C12H16N2 — CID 123577939

IUPAC9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile
SMILESCC(=CC=CC#N)CC#CCN(C)C
InChIInChI=1S/C12H16N2/c1-12(8-4-6-10-13)9-5-7-11-14(2)3/h4,6,8H,9,11H2,1-3H3
InChIKeyGTGFPJPMIKSJLJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.97
Rot. Bonds3

About 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile

9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile (PubChem CID 123577939) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile.

Molecular Properties

Compound Name9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile
PubChem CID123577939
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile
SMILESCC(=CC=CC#N)CC#CCN(C)C
InChIInChI=1S/C12H16N2/c1-12(8-4-6-10-13)9-5-7-11-14(2)3/h4,6,8H,9,11H2,1-3H3
InChIKeyGTGFPJPMIKSJLJ-UHFFFAOYSA-N
XLogP1.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile?
The IUPAC name of 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile (CID 123577939) is 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile.
What is the SMILES notation for 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile?
The canonical SMILES for 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile is CC(=CC=CC#N)CC#CCN(C)C.
What is the InChIKey of 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile?
The InChIKey is GTGFPJPMIKSJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(8-4-6-10-13)9-5-7-11-14(2)3/h4,6,8H,9,11H2,1-3H3.
What are the key properties of 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile?
9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile has a molecular weight of 188.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethylamino)-5-methylnona-2,4-dien-7-ynenitrile is sourced from PubChem (CID 123577939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).