2,6-dichloro-3,4-dihydroxybenzonitrile

C7H3Cl2NO2 — CID 45092966

IUPAC2,6-dichloro-3,4-dihydroxybenzonitrile
SMILESN#Cc1c(Cl)cc(O)c(O)c1Cl
InChIInChI=1S/C7H3Cl2NO2/c8-4-1-5(11)7(12)6(9)3(4)2-10/h1,11-12H
InChIKeyMXLKSSGRAMWNQO-UHFFFAOYSA-N
MW204.01 g/mol
LogP2.28
Rot. Bonds

About 2,6-dichloro-3,4-dihydroxybenzonitrile

2,6-dichloro-3,4-dihydroxybenzonitrile (PubChem CID 45092966) has the molecular formula C7H3Cl2NO2 and a molecular weight of 204.01 g/mol. Its IUPAC name is 2,6-dichloro-3,4-dihydroxybenzonitrile.

Molecular Properties

Compound Name2,6-dichloro-3,4-dihydroxybenzonitrile
PubChem CID45092966
Molecular FormulaC7H3Cl2NO2
Molecular Weight204.01 g/mol
Exact Mass202.95
IUPAC Name2,6-dichloro-3,4-dihydroxybenzonitrile
SMILESN#Cc1c(Cl)cc(O)c(O)c1Cl
InChIInChI=1S/C7H3Cl2NO2/c8-4-1-5(11)7(12)6(9)3(4)2-10/h1,11-12H
InChIKeyMXLKSSGRAMWNQO-UHFFFAOYSA-N
XLogP2.28
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.01
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2,6-dichloro-3,4-dihydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3,4-dihydroxybenzonitrile?
The IUPAC name of 2,6-dichloro-3,4-dihydroxybenzonitrile (CID 45092966) is 2,6-dichloro-3,4-dihydroxybenzonitrile.
What is the SMILES notation for 2,6-dichloro-3,4-dihydroxybenzonitrile?
The canonical SMILES for 2,6-dichloro-3,4-dihydroxybenzonitrile is N#Cc1c(Cl)cc(O)c(O)c1Cl.
What is the InChIKey of 2,6-dichloro-3,4-dihydroxybenzonitrile?
The InChIKey is MXLKSSGRAMWNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO2/c8-4-1-5(11)7(12)6(9)3(4)2-10/h1,11-12H.
What are the key properties of 2,6-dichloro-3,4-dihydroxybenzonitrile?
2,6-dichloro-3,4-dihydroxybenzonitrile has a molecular weight of 204.01 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3,4-dihydroxybenzonitrile is sourced from PubChem (CID 45092966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).