methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate

C12H16N2O2 — CID 76836197

IUPACmethyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
SMILESCOC(=O)C(C#N)=CC=C(C)C=CN(C)C
InChIInChI=1S/C12H16N2O2/c1-10(7-8-14(2)3)5-6-11(9-13)12(15)16-4/h5-8H,1-4H3
InChIKeyBALKKXYAPQNUPY-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate

methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate (PubChem CID 76836197) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
PubChem CID76836197
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
SMILESCOC(=O)C(C#N)=CC=C(C)C=CN(C)C
InChIInChI=1S/C12H16N2O2/c1-10(7-8-14(2)3)5-6-11(9-13)12(15)16-4/h5-8H,1-4H3
InChIKeyBALKKXYAPQNUPY-UHFFFAOYSA-N
XLogP1.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate (CID 76836197) is methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate is COC(=O)C(C#N)=CC=C(C)C=CN(C)C.
What is the InChIKey of methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate?
The InChIKey is BALKKXYAPQNUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(7-8-14(2)3)5-6-11(9-13)12(15)16-4/h5-8H,1-4H3.
What are the key properties of methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate?
methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate has a molecular weight of 220.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 76836197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).