(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile

C12H16N2O — CID 10352876

IUPAC(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile
SMILESCCC1=C(C)NC(OC)C(/C=C/C#N)=C1
InChIInChI=1S/C12H16N2O/c1-4-10-8-11(6-5-7-13)12(15-3)14-9(10)2/h5-6,8,12,14H,4H2,1-3H3/b6-5+
InChIKeyOLKBMYNBKRENTB-AATRIKPKSA-N
MW204.27 g/mol
LogP2.25
Rot. Bonds3

About (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile

(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile (PubChem CID 10352876) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile
PubChem CID10352876
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile
SMILESCCC1=C(C)NC(OC)C(/C=C/C#N)=C1
InChIInChI=1S/C12H16N2O/c1-4-10-8-11(6-5-7-13)12(15-3)14-9(10)2/h5-6,8,12,14H,4H2,1-3H3/b6-5+
InChIKeyOLKBMYNBKRENTB-AATRIKPKSA-N
XLogP2.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Fluoroethoxy)-4,6-bis(prop-1-en-2-yl)-1,2-dihydropyridin-5-amine
CID 146312314
2-Methoxy-4,6-dimethyl-1,2-dihydropyridine-3-carbonitrile
CID 58836840
N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile
CID 67918393
4-(Methoxymethyl)-6-methyl-1-oxido-1,2-dihydropyridin-1-ium-3-carbonitrile
CID 89542633
[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate
CID 134502654
(3Z,6E,8Z)-7-(methoxymethyl)-3-methyl-10-methylidene-2,5-dihydro-1H-azecine
CID 138614842
2,5-dihydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 141279155
2-Methoxy-3,4,6-trimethyl-1,2-dihydropyridine
CID 142339691
ethane;(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
CID 143594978
2-Methoxy-5,6-dimethyl-1,2-dihydropyridine
CID 143707434
(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
CID 143594979

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile (CID 10352876) is (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile is CCC1=C(C)NC(OC)C(/C=C/C#N)=C1.
What is the InChIKey of (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile?
The InChIKey is OLKBMYNBKRENTB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-10-8-11(6-5-7-13)12(15-3)14-9(10)2/h5-6,8,12,14H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile?
(E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethyl-2-methoxy-6-methyl-1,2-dihydropyridin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 10352876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).