(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile

C9H8N2 — CID 104823202

IUPAC(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile
SMILESCc1ccc(/C=C/C#N)cn1
InChIInChI=1S/C9H8N2/c1-8-4-5-9(7-11-8)3-2-6-10/h2-5,7H,1H3/b3-2+
InChIKeyPSCDQWQTOCRYMJ-NSCUHMNNSA-N
MW144.18 g/mol
LogP1.93
Rot. Bonds1

About (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile

(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile (PubChem CID 104823202) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile
PubChem CID104823202
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile
SMILESCc1ccc(/C=C/C#N)cn1
InChIInChI=1S/C9H8N2/c1-8-4-5-9(7-11-8)3-2-6-10/h2-5,7H,1H3/b3-2+
InChIKeyPSCDQWQTOCRYMJ-NSCUHMNNSA-N
XLogP1.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.93
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 (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile (CID 104823202) is (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile is Cc1ccc(/C=C/C#N)cn1.
What is the InChIKey of (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile?
The InChIKey is PSCDQWQTOCRYMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8N2/c1-8-4-5-9(7-11-8)3-2-6-10/h2-5,7H,1H3/b3-2+.
What are the key properties of (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile?
(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile has a molecular weight of 144.18 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 104823202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).