2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile

C17H16N2 — CID 3473649

IUPAC2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=C(C#N)c2ccccn2)c(C)c1
InChIInChI=1S/C17H16N2/c1-12-8-13(2)16(14(3)9-12)10-15(11-18)17-6-4-5-7-19-17/h4-10H,1-3H3
InChIKeyXTQCNMONINRPRU-UHFFFAOYSA-N
MW248.33 g/mol
LogP4.07
Rot. Bonds2

About 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile

2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (PubChem CID 3473649) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
PubChem CID3473649
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=C(C#N)c2ccccn2)c(C)c1
InChIInChI=1S/C17H16N2/c1-12-8-13(2)16(14(3)9-12)10-15(11-18)17-6-4-5-7-19-17/h4-10H,1-3H3
InChIKeyXTQCNMONINRPRU-UHFFFAOYSA-N
XLogP4.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 5217687
3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(Z)-3-(1-benzofuran-2-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 17464363
3-naphthalen-1-yl-2-pyridin-2-ylprop-2-enenitrile
CID 2826034
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 4056061
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135615702

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The IUPAC name of 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (CID 3473649) is 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is Cc1cc(C)c(C=C(C#N)c2ccccn2)c(C)c1.
What is the InChIKey of 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The InChIKey is XTQCNMONINRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-12-8-13(2)16(14(3)9-12)10-15(11-18)17-6-4-5-7-19-17/h4-10H,1-3H3.
What are the key properties of 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile has a molecular weight of 248.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).