2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile

C15H5Cl5N2 — CID 159628637

IUPAC2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cccc2Cl)c(C#N)c1Cl
InChIInChI=1S/C15H5Cl5N2/c1-22-15-13(19)9(6-21)7(12(18)14(15)20)5-8-10(16)3-2-4-11(8)17/h2-4H,5H2
InChIKeyKALNXEXHSLSDEN-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.97
Rot. Bonds2

About 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile

2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile (PubChem CID 159628637) has the molecular formula C15H5Cl5N2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
PubChem CID159628637
Molecular FormulaC15H5Cl5N2
Molecular Weight390.48 g/mol
Exact Mass387.89
IUPAC Name2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cccc2Cl)c(C#N)c1Cl
InChIInChI=1S/C15H5Cl5N2/c1-22-15-13(19)9(6-21)7(12(18)14(15)20)5-8-10(16)3-2-4-11(8)17/h2-4H,5H2
InChIKeyKALNXEXHSLSDEN-UHFFFAOYSA-N
XLogP6.97
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
CID 161367362
2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile
CID 159007773
2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
CID 157453773
2,3,5-trichloro-6-[(2-chloro-6-fluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453769
2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453768
sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
CID 159980324
(2,6-dichlorophenyl)methyl selenocyanate
CID 132988045
2,6-dichloro-3-[6-[2-[6-(2,4-dichloro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]benzonitrile
CID 159987004
2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
CID 160839294
1-chloro-2-isocyano-3-methoxybenzene
CID 23553774
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
CID 60677682

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile?
The IUPAC name of 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile (CID 159628637) is 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile?
The canonical SMILES for 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile is [C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cccc2Cl)c(C#N)c1Cl.
What is the InChIKey of 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile?
The InChIKey is KALNXEXHSLSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl5N2/c1-22-15-13(19)9(6-21)7(12(18)14(15)20)5-8-10(16)3-2-4-11(8)17/h2-4H,5H2.
What are the key properties of 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile?
2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile has a molecular weight of 390.48 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 159628637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).