4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile

C9H6Cl2N2 — CID 170799411

IUPAC4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H6Cl2N2/c10-8-5-4-7(9(11)13-8)3-1-2-6-12/h1,3-5H,2H2
InChIKeyKCNIBWRNAFNPMN-UHFFFAOYSA-N
MW213.07 g/mol
LogP3.32
Rot. Bonds2

About 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile

4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile (PubChem CID 170799411) has the molecular formula C9H6Cl2N2 and a molecular weight of 213.07 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile
PubChem CID170799411
Molecular FormulaC9H6Cl2N2
Molecular Weight213.07 g/mol
Exact Mass211.99
IUPAC Name4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H6Cl2N2/c10-8-5-4-7(9(11)13-8)3-1-2-6-12/h1,3-5H,2H2
InChIKeyKCNIBWRNAFNPMN-UHFFFAOYSA-N
XLogP3.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichloro-3-pyridinyl)but-3-enal
CID 170481597
3-(4-bromobut-1-enyl)-2,6-dichloropyridine
CID 170497191
4-(3-chloro-4-pyridinyl)but-3-enenitrile
CID 170799142
4-(2-chlorothiophen-3-yl)but-3-enenitrile
CID 170799063
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
CID 170799310
2,6-dichloro-3-ethenylpyridine
CID 90062240
4-(3-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799235
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(5-amino-6-chloropyrazin-2-yl)but-3-enenitrile
CID 170799459
4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
4-(2-bromo-3-pyridinyl)but-3-enenitrile
CID 170800714

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile (CID 170799411) is 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile is N#CCC=Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile?
The InChIKey is KCNIBWRNAFNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2/c10-8-5-4-7(9(11)13-8)3-1-2-6-12/h1,3-5H,2H2.
What are the key properties of 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile?
4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile has a molecular weight of 213.07 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170799411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).