2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile

C13H12ClN3 — CID 142851378

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile
SMILESC=CCC(C#N)(CC#N)Cc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3/c1-2-5-13(10-16,6-7-15)8-11-3-4-12(14)17-9-11/h2-4,9H,1,5-6,8H2
InChIKeyODZUXATYVABEGG-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.28
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile

2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile (PubChem CID 142851378) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile
PubChem CID142851378
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile
SMILESC=CCC(C#N)(CC#N)Cc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3/c1-2-5-13(10-16,6-7-15)8-11-3-4-12(14)17-9-11/h2-4,9H,1,5-6,8H2
InChIKeyODZUXATYVABEGG-UHFFFAOYSA-N
XLogP3.28
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl cyanate
CID 171428640
2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
CID 162181529
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
2-chloro-5-(iodomethyl)pyridine
CID 11149463
2-chloro-5-(2-prop-2-enoxypent-4-en-2-yl)pyridine
CID 164882420
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
4-[(6-chloro-3-pyridinyl)methoxy]aniline
CID 20537895
2-chloro-5-ethenylpyridine;ethane
CID 143380125
N-[2-(6-chloro-3-pyridinyl)ethyl]methanimine
CID 174856030
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile (CID 142851378) is 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile is C=CCC(C#N)(CC#N)Cc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile?
The InChIKey is ODZUXATYVABEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-2-5-13(10-16,6-7-15)8-11-3-4-12(14)17-9-11/h2-4,9H,1,5-6,8H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile?
2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile has a molecular weight of 245.71 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile is sourced from PubChem (CID 142851378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).