(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile

C16H13ClN2O2 — CID 80525565

IUPAC(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1cccc(/C(Cl)=C(/C#N)c2ccncc2)c1OC
InChIInChI=1S/C16H13ClN2O2/c1-20-14-5-3-4-12(16(14)21-2)15(17)13(10-18)11-6-8-19-9-7-11/h3-9H,1-2H3/b15-13+
InChIKeyDJDFFTGJQAMNJA-FYWRMAATSA-N
MW300.75 g/mol
LogP3.73
Rot. Bonds4

About (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 80525565) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID80525565
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1cccc(/C(Cl)=C(/C#N)c2ccncc2)c1OC
InChIInChI=1S/C16H13ClN2O2/c1-20-14-5-3-4-12(16(14)21-2)15(17)13(10-18)11-6-8-19-9-7-11/h3-9H,1-2H3/b15-13+
InChIKeyDJDFFTGJQAMNJA-FYWRMAATSA-N
XLogP3.73
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525305
(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113400042
(Z)-3-chloro-3-(5-chloro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 82883472
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
(1Z)-N-hydroxy-2,3-dimethoxybenzenecarboximidoyl chloride
CID 106892044
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 80525441
2,3-dimethoxybenzamide;hydrate
CID 141005510
4-[(Z)-1-(2,3-dimethoxyphenyl)but-1-en-2-yl]pyridine
CID 5354786
3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile
CID 76922528
(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 80523308
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 80525565) is (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile is COc1cccc(/C(Cl)=C(/C#N)c2ccncc2)c1OC.
What is the InChIKey of (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is DJDFFTGJQAMNJA-FYWRMAATSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-20-14-5-3-4-12(16(14)21-2)15(17)13(10-18)11-6-8-19-9-7-11/h3-9H,1-2H3/b15-13+.
What are the key properties of (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 300.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 80525565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).