(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile

C12H16N2 — CID 143930914

IUPAC(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C\C1=C(C)CCN(C)C1
InChIInChI=1S/C12H16N2/c1-4-11(8-13)7-12-9-14(3)6-5-10(12)2/h4,7H,1,5-6,9H2,2-3H3/b11-7+
InChIKeySTWYAYJUBUOKGZ-YRNVUSSQSA-N
MW188.27 g/mol
LogP2.27
Rot. Bonds2

About (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile

(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile (PubChem CID 143930914) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile
PubChem CID143930914
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C\C1=C(C)CCN(C)C1
InChIInChI=1S/C12H16N2/c1-4-11(8-13)7-12-9-14(3)6-5-10(12)2/h4,7H,1,5-6,9H2,2-3H3/b11-7+
InChIKeySTWYAYJUBUOKGZ-YRNVUSSQSA-N
XLogP2.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.27
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'}

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Related Compounds

5-ethenyl-1-methyl-4-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyridine
CID 166683546
4,5-bis(ethenyl)-1-methyl-3,6-dihydro-2H-pyridine;ethane
CID 145316380
(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile
CID 167118586
1,4-dimethyl-5-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 143324265
1,4-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23323988
ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
CID 170729600
(Z)-2-(4-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethenamine
CID 168898049
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(4Z)-5-methyl-4-[(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-2-(propan-2-ylamino)hexanenitrile
CID 170632476
4-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine
CID 142940321
1,5-dimethyl-3,6-dihydro-2H-pyridin-4-amine;ethane
CID 170725640
2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 82405719

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile?
The IUPAC name of (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile (CID 143930914) is (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile.
What is the SMILES notation for (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile?
The canonical SMILES for (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile is C=C/C(C#N)=C\C1=C(C)CCN(C)C1.
What is the InChIKey of (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile?
The InChIKey is STWYAYJUBUOKGZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-11(8-13)7-12-9-14(3)6-5-10(12)2/h4,7H,1,5-6,9H2,2-3H3/b11-7+.
What are the key properties of (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile?
(2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]but-3-enenitrile is sourced from PubChem (CID 143930914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).