(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate

C15H6Cl2N2O3 — CID 90349965

IUPAC(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
SMILESN#Cc1c(O)c(Cl)c(Cl)c(OC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C15H6Cl2N2O3/c16-11-12(17)14(10(7-19)9(6-18)13(11)20)22-15(21)8-4-2-1-3-5-8/h1-5,20H
InChIKeyXFOYWZOESQFDJQ-UHFFFAOYSA-N
MW333.13 g/mol
LogP3.66
Rot. Bonds2

About (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate

(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate (PubChem CID 90349965) has the molecular formula C15H6Cl2N2O3 and a molecular weight of 333.13 g/mol. Its IUPAC name is (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate.

Molecular Properties

Compound Name(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
PubChem CID90349965
Molecular FormulaC15H6Cl2N2O3
Molecular Weight333.13 g/mol
Exact Mass331.98
IUPAC Name(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
SMILESN#Cc1c(O)c(Cl)c(Cl)c(OC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C15H6Cl2N2O3/c16-11-12(17)14(10(7-19)9(6-18)13(11)20)22-15(21)8-4-2-1-3-5-8/h1-5,20H
InChIKeyXFOYWZOESQFDJQ-UHFFFAOYSA-N
XLogP3.66
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile
CID 134881130
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
CID 101075764
10-benzoylanthracene-9-carbonitrile
CID 71356838
(2-cyanatophenyl) benzoate
CID 151830190
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
chloro acetate;chloro benzoate
CID 68991315
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,6-diiodophenyl) benzoate;phenol
CID 157230228

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate?
The IUPAC name of (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate (CID 90349965) is (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate.
What is the SMILES notation for (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate?
The canonical SMILES for (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate is N#Cc1c(O)c(Cl)c(Cl)c(OC(=O)c2ccccc2)c1C#N.
What is the InChIKey of (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate?
The InChIKey is XFOYWZOESQFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2N2O3/c16-11-12(17)14(10(7-19)9(6-18)13(11)20)22-15(21)8-4-2-1-3-5-8/h1-5,20H.
What are the key properties of (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate?
(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate has a molecular weight of 333.13 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate is sourced from PubChem (CID 90349965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).