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

C16H4Cl5N3 — CID 161367362

IUPAC2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cc(C#N)cc2Cl)c(C#N)c1Cl
InChIInChI=1S/C16H4Cl5N3/c1-24-16-14(20)10(6-23)8(13(19)15(16)21)4-9-11(17)2-7(5-22)3-12(9)18/h2-3H,4H2
InChIKeyWFZQJXBBMQUJKY-UHFFFAOYSA-N
MW415.49 g/mol
LogP6.84
Rot. Bonds2

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

2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile (PubChem CID 161367362) has the molecular formula C16H4Cl5N3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
PubChem CID161367362
Molecular FormulaC16H4Cl5N3
Molecular Weight415.49 g/mol
Exact Mass412.88
IUPAC Name2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cc(C#N)cc2Cl)c(C#N)c1Cl
InChIInChI=1S/C16H4Cl5N3/c1-24-16-14(20)10(6-23)8(13(19)15(16)21)4-9-11(17)2-7(5-22)3-12(9)18/h2-3H,4H2
InChIKeyWFZQJXBBMQUJKY-UHFFFAOYSA-N
XLogP6.84
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dichlorophenyl)methyl]-3-isocyanobenzonitrile
CID 159628637
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
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
CID 160839294
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
2-(2-chloro-4-cyano-6-fluorophenyl)acetic acid
CID 119001594
sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
CID 159980324

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile?
The IUPAC name of 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile (CID 161367362) is 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile?
The canonical SMILES for 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile is [C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)cc(C#N)cc2Cl)c(C#N)c1Cl.
What is the InChIKey of 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile?
The InChIKey is WFZQJXBBMQUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Cl5N3/c1-24-16-14(20)10(6-23)8(13(19)15(16)21)4-9-11(17)2-7(5-22)3-12(9)18/h2-3H,4H2.
What are the key properties of 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile?
2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile has a molecular weight of 415.49 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 161367362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).