carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile

C16H12N2O2 — CID 158832089

IUPACcarbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile
SMILESCc1cc(-c2ccc(/C=C\C#N)cc2)ccn1.O=C=O
InChIInChI=1S/C15H12N2.CO2/c1-12-11-15(8-10-17-12)14-6-4-13(5-7-14)3-2-9-16;2-1-3/h2-8,10-11H,1H3;/b3-2-;
InChIKeyIXEBKYQBIMEBMQ-OLGQORCHSA-N
MW264.28 g/mol
LogP3.01
Rot. Bonds2

About carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile

carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile (PubChem CID 158832089) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Namecarbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile
PubChem CID158832089
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Namecarbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile
SMILESCc1cc(-c2ccc(/C=C\C#N)cc2)ccn1.O=C=O
InChIInChI=1S/C15H12N2.CO2/c1-12-11-15(8-10-17-12)14-6-4-13(5-7-14)3-2-9-16;2-1-3/h2-8,10-11H,1H3;/b3-2-;
InChIKeyIXEBKYQBIMEBMQ-OLGQORCHSA-N
XLogP3.01
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile?
The IUPAC name of carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile (CID 158832089) is carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile?
The canonical SMILES for carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile is Cc1cc(-c2ccc(/C=C\C#N)cc2)ccn1.O=C=O.
What is the InChIKey of carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile?
The InChIKey is IXEBKYQBIMEBMQ-OLGQORCHSA-N. The full InChI is InChI=1S/C15H12N2.CO2/c1-12-11-15(8-10-17-12)14-6-4-13(5-7-14)3-2-9-16;2-1-3/h2-8,10-11H,1H3;/b3-2-;.
What are the key properties of carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile?
carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile has a molecular weight of 264.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(Z)-3-[4-(2-methyl-4-pyridinyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 158832089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).