2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile

C22H30N2 — CID 155050778

IUPAC2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile
SMILESC=C(C)C1=CC(C2C(CC#N)=CC=CN2C)CC=C1CCCCC
InChIInChI=1S/C22H30N2/c1-5-6-7-9-18-11-12-20(16-21(18)17(2)3)22-19(13-14-23)10-8-15-24(22)4/h8,10-11,15-16,20,22H,2,5-7,9,12-13H2,1,3-4H3
InChIKeyKPYNUIORZCPQHA-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.68
Rot. Bonds7

About 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile

2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile (PubChem CID 155050778) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile
PubChem CID155050778
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile
SMILESC=C(C)C1=CC(C2C(CC#N)=CC=CN2C)CC=C1CCCCC
InChIInChI=1S/C22H30N2/c1-5-6-7-9-18-11-12-20(16-21(18)17(2)3)22-19(13-14-23)10-8-15-24(22)4/h8,10-11,15-16,20,22H,2,5-7,9,12-13H2,1,3-4H3
InChIKeyKPYNUIORZCPQHA-UHFFFAOYSA-N
XLogP5.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile (CID 155050778) is 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile is C=C(C)C1=CC(C2C(CC#N)=CC=CN2C)CC=C1CCCCC.
What is the InChIKey of 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile?
The InChIKey is KPYNUIORZCPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-5-6-7-9-18-11-12-20(16-21(18)17(2)3)22-19(13-14-23)10-8-15-24(22)4/h8,10-11,15-16,20,22H,2,5-7,9,12-13H2,1,3-4H3.
What are the key properties of 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile?
2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile has a molecular weight of 322.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 155050778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).