2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile

C14H7Cl4N — CID 134630550

IUPAC2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
SMILESN#CCc1cccc(Cl)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H7Cl4N/c15-9-3-1-2-8(6-7-19)12(9)13-10(16)4-5-11(17)14(13)18/h1-5H,6H2
InChIKeyWUZOHTSADDBBCA-UHFFFAOYSA-N
MW331.03 g/mol
LogP6.03
Rot. Bonds2

About 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile

2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile (PubChem CID 134630550) has the molecular formula C14H7Cl4N and a molecular weight of 331.03 g/mol. Its IUPAC name is 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
PubChem CID134630550
Molecular FormulaC14H7Cl4N
Molecular Weight331.03 g/mol
Exact Mass328.93
IUPAC Name2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
SMILESN#CCc1cccc(Cl)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H7Cl4N/c15-9-3-1-2-8(6-7-19)12(9)13-10(16)4-5-11(17)14(13)18/h1-5H,6H2
InChIKeyWUZOHTSADDBBCA-UHFFFAOYSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.03
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 119022137
2-[5-chloro-6-(2,6-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094318
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-[5-amino-2-(2,6-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094350
2-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]acetonitrile
CID 122655715
2-(4,5-dichloro-1H-indol-3-yl)acetonitrile
CID 84789914
2-(2,3-diphenylphenyl)acetonitrile
CID 151704246
2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile
CID 169438171
2-[2-(2,6-dichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118802502
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile (CID 134630550) is 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile is N#CCc1cccc(Cl)c1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile?
The InChIKey is WUZOHTSADDBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4N/c15-9-3-1-2-8(6-7-19)12(9)13-10(16)4-5-11(17)14(13)18/h1-5H,6H2.
What are the key properties of 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile?
2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile has a molecular weight of 331.03 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile is sourced from PubChem (CID 134630550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).