4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile

C9H4Cl2N2 — CID 170475879

IUPAC4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccnc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2/c10-8-7(3-1-2-5-12)4-6-13-9(8)11/h4,6H,2H2
InChIKeyOMCUGSLCQHGIRC-UHFFFAOYSA-N
MW211.05 g/mol
LogP2.65
Rot. Bonds

About 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile

4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile (PubChem CID 170475879) has the molecular formula C9H4Cl2N2 and a molecular weight of 211.05 g/mol. Its IUPAC name is 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
PubChem CID170475879
Molecular FormulaC9H4Cl2N2
Molecular Weight211.05 g/mol
Exact Mass209.98
IUPAC Name4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccnc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2/c10-8-7(3-1-2-5-12)4-6-13-9(8)11/h4,6H,2H2
InChIKeyOMCUGSLCQHGIRC-UHFFFAOYSA-N
XLogP2.65
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile?
The IUPAC name of 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile (CID 170475879) is 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile?
The canonical SMILES for 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile is N#CCC#Cc1ccnc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile?
The InChIKey is OMCUGSLCQHGIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2/c10-8-7(3-1-2-5-12)4-6-13-9(8)11/h4,6H,2H2.
What are the key properties of 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile?
4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile has a molecular weight of 211.05 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile is sourced from PubChem (CID 170475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).