(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile

C10H14N2O — CID 126546417

IUPAC(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile
SMILESCN/C(=C\C=C/C=O)C(C)(C)C#N
InChIInChI=1S/C10H14N2O/c1-10(2,8-11)9(12-3)6-4-5-7-13/h4-7,12H,1-3H3/b5-4-,9-6-
InChIKeyIPACBIQYPAKORO-WXOLFVLTSA-N
MW178.23 g/mol
LogP1.39
Rot. Bonds4

About (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile

(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile (PubChem CID 126546417) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile
PubChem CID126546417
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile
SMILESCN/C(=C\C=C/C=O)C(C)(C)C#N
InChIInChI=1S/C10H14N2O/c1-10(2,8-11)9(12-3)6-4-5-7-13/h4-7,12H,1-3H3/b5-4-,9-6-
InChIKeyIPACBIQYPAKORO-WXOLFVLTSA-N
XLogP1.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile?
The IUPAC name of (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile (CID 126546417) is (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile is CN/C(=C\C=C/C=O)C(C)(C)C#N.
What is the InChIKey of (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile?
The InChIKey is IPACBIQYPAKORO-WXOLFVLTSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2,8-11)9(12-3)6-4-5-7-13/h4-7,12H,1-3H3/b5-4-,9-6-.
What are the key properties of (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile?
(3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,2-dimethyl-3-(methylamino)-7-oxohepta-3,5-dienenitrile is sourced from PubChem (CID 126546417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).