(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile

C16H13ClN2O2 — CID 80525305

IUPAC(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(Cl)=C(/C#N)c2ccncc2)c1
InChIInChI=1S/C16H13ClN2O2/c1-20-13-7-12(8-14(9-13)21-2)16(17)15(10-18)11-3-5-19-6-4-11/h3-9H,1-2H3/b16-15+
InChIKeyQOJZNQDBFPAQDO-FOCLMDBBSA-N
MW300.75 g/mol
LogP3.73
Rot. Bonds4

About (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 80525305) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID80525305
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(Cl)=C(/C#N)c2ccncc2)c1
InChIInChI=1S/C16H13ClN2O2/c1-20-13-7-12(8-14(9-13)21-2)16(17)15(10-18)11-3-5-19-6-4-11/h3-9H,1-2H3/b16-15+
InChIKeyQOJZNQDBFPAQDO-FOCLMDBBSA-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

(3E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 5310985
4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine
CID 11957947
RG 13022
CID 5468216
Pyridin-4-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride
CID 24746782
2-amino-7-methoxy-4-(pyridin-3-yl)-4H-chromene-3-carbonitrile
CID 3633856
3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile
CID 5353927
3-(2,4,6-Trimethoxybenzylidene)anabaseine
CID 11595246
(E)-3-(3,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 118491258
4-((5-Methoxy-2-methylphenoxy)methyl)pyridine
CID 46937073
2-(4-Chlorophenoxy)-4-methoxynicotinonitrile
CID 1470949
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 10063428
3-(3,4,5-Trimethoxybenzylidene)anabaseine
CID 46703197

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 80525305) is (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile is COc1cc(OC)cc(/C(Cl)=C(/C#N)c2ccncc2)c1.
What is the InChIKey of (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is QOJZNQDBFPAQDO-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-20-13-7-12(8-14(9-13)21-2)16(17)15(10-18)11-3-5-19-6-4-11/h3-9H,1-2H3/b16-15+.
What are the key properties of (Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-chloro-3-(3,5-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-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 80525305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).