2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile

C19H22N2 — CID 144523589

IUPAC2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1
InChIInChI=1S/C19H22N2/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3/h5-6,8H,1-2,4,7,9-12H2,3H3
InChIKeyPKZZAZPJURMFRQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.84
Rot. Bonds5

About 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile

2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile (PubChem CID 144523589) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
PubChem CID144523589
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1
InChIInChI=1S/C19H22N2/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3/h5-6,8H,1-2,4,7,9-12H2,3H3
InChIKeyPKZZAZPJURMFRQ-UHFFFAOYSA-N
XLogP4.84
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile (CID 144523589) is 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile is C=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1.
What is the InChIKey of 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The InChIKey is PKZZAZPJURMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3/h5-6,8H,1-2,4,7,9-12H2,3H3.
What are the key properties of 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile has a molecular weight of 278.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 144523589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).