2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile

C16H9Cl2N3 — CID 5156996

IUPAC2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1Cl)c1cnnc2ccccc12
InChIInChI=1S/C16H9Cl2N3/c17-10-5-6-11(15(18)7-10)13(8-19)14-9-20-21-16-4-2-1-3-12(14)16/h1-7,9,13H
InChIKeyUOGZCJVLIVFLOZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.59
Rot. Bonds2

About 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile

2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile (PubChem CID 5156996) has the molecular formula C16H9Cl2N3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile
PubChem CID5156996
Molecular FormulaC16H9Cl2N3
Molecular Weight314.18 g/mol
Exact Mass313.02
IUPAC Name2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1Cl)c1cnnc2ccccc12
InChIInChI=1S/C16H9Cl2N3/c17-10-5-6-11(15(18)7-10)13(8-19)14-9-20-21-16-4-2-1-3-12(14)16/h1-7,9,13H
InChIKeyUOGZCJVLIVFLOZ-UHFFFAOYSA-N
XLogP4.59
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_misc_A(1)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-2-pyrazin-2-ylacetonitrile
CID 83738665
2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile
CID 69368661
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 3758411
3-cinnolin-4-ylbutan-2-ol
CID 63587147
(2S)-2-(3,5-dichloro-2-pyridinyl)-2-phenylacetonitrile
CID 26793141
2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 56604864
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
3-cinnolin-4-ylbutanoic acid
CID 83887029
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
1-(2,4-dichlorophenyl)-N-methyl-1-quinolin-5-ylmethanamine
CID 115604968
[(2,4-dichlorophenyl)-quinolin-5-ylmethyl]hydrazine
CID 105326912
2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile
CID 53384699

Frequently Asked Questions

What is the IUPAC name of 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile?
The IUPAC name of 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile (CID 5156996) is 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile.
What is the SMILES notation for 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile?
The canonical SMILES for 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile is N#CC(c1ccc(Cl)cc1Cl)c1cnnc2ccccc12.
What is the InChIKey of 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile?
The InChIKey is UOGZCJVLIVFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3/c17-10-5-6-11(15(18)7-10)13(8-19)14-9-20-21-16-4-2-1-3-12(14)16/h1-7,9,13H.
What are the key properties of 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile?
2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile has a molecular weight of 314.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile is sourced from PubChem (CID 5156996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).