(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile

C17H16N4 — CID 59093712

IUPAC(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)C(C#N)=CC=C1C=C(C)C=CN1CC
InChIInChI=1S/C17H16N4/c1-5-21-9-8-13(2)10-16(21)7-6-15(11-18)14(3)17(12-19)20-4/h6-10H,5H2,1-3H3/b15-6?,16-7?,17-14-
InChIKeyUMGQEWXQWBAIOM-LOUIRPGISA-N
MW276.34 g/mol
LogP3.83
Rot. Bonds3

About (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile

(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile (PubChem CID 59093712) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile.

Molecular Properties

Compound Name(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile
PubChem CID59093712
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)C(C#N)=CC=C1C=C(C)C=CN1CC
InChIInChI=1S/C17H16N4/c1-5-21-9-8-13(2)10-16(21)7-6-15(11-18)14(3)17(12-19)20-4/h6-10H,5H2,1-3H3/b15-6?,16-7?,17-14-
InChIKeyUMGQEWXQWBAIOM-LOUIRPGISA-N
XLogP3.83
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile?
The IUPAC name of (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile (CID 59093712) is (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile.
What is the SMILES notation for (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile?
The canonical SMILES for (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile is [C-]#[N+]/C(C#N)=C(/C)C(C#N)=CC=C1C=C(C)C=CN1CC.
What is the InChIKey of (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile?
The InChIKey is UMGQEWXQWBAIOM-LOUIRPGISA-N. The full InChI is InChI=1S/C17H16N4/c1-5-21-9-8-13(2)10-16(21)7-6-15(11-18)14(3)17(12-19)20-4/h6-10H,5H2,1-3H3/b15-6?,16-7?,17-14-.
What are the key properties of (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile?
(Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile has a molecular weight of 276.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(1-ethyl-4-methyl-2-pyridinylidene)ethylidene]-2-isocyano-3-methylpent-2-enedinitrile is sourced from PubChem (CID 59093712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).