2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile

C9H3Cl3N2 — CID 23382496

IUPAC2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile
SMILESCc1c(Cl)c(C#N)c(Cl)c(Cl)c1C#N
InChIInChI=1S/C9H3Cl3N2/c1-4-5(2-13)8(11)9(12)6(3-14)7(4)10/h1H3
InChIKeyCCDMRSTZCVXCPM-UHFFFAOYSA-N
MW245.50 g/mol
LogP3.70
Rot. Bonds

About 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile

2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile (PubChem CID 23382496) has the molecular formula C9H3Cl3N2 and a molecular weight of 245.50 g/mol. Its IUPAC name is 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile
PubChem CID23382496
Molecular FormulaC9H3Cl3N2
Molecular Weight245.50 g/mol
Exact Mass243.94
IUPAC Name2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile
SMILESCc1c(Cl)c(C#N)c(Cl)c(Cl)c1C#N
InChIInChI=1S/C9H3Cl3N2/c1-4-5(2-13)8(11)9(12)6(3-14)7(4)10/h1H3
InChIKeyCCDMRSTZCVXCPM-UHFFFAOYSA-N
XLogP3.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile (CID 23382496) is 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile is Cc1c(Cl)c(C#N)c(Cl)c(Cl)c1C#N.
What is the InChIKey of 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile?
The InChIKey is CCDMRSTZCVXCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3N2/c1-4-5(2-13)8(11)9(12)6(3-14)7(4)10/h1H3.
What are the key properties of 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile?
2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile has a molecular weight of 245.50 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 23382496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).