2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid

C10H5Cl2NO2 — CID 14870719

IUPAC2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid
SMILESN#C/C=C/c1ccc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C10H5Cl2NO2/c11-7-4-3-6(2-1-5-13)8(9(7)12)10(14)15/h1-4H,(H,14,15)/b2-1+
InChIKeyZYTXWVKGPQEZFR-OWOJBTEDSA-N
MW242.06 g/mol
LogP3.23
Rot. Bonds2

About 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid

2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid (PubChem CID 14870719) has the molecular formula C10H5Cl2NO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid
PubChem CID14870719
Molecular FormulaC10H5Cl2NO2
Molecular Weight242.06 g/mol
Exact Mass240.97
IUPAC Name2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid
SMILESN#C/C=C/c1ccc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C10H5Cl2NO2/c11-7-4-3-6(2-1-5-13)8(9(7)12)10(14)15/h1-4H,(H,14,15)/b2-1+
InChIKeyZYTXWVKGPQEZFR-OWOJBTEDSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
CID 174388548
[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
CID 170157015
(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile
CID 19611650
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
CID 91427582
3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 169483116
2-(2-cyanoethenyl)benzamide
CID 131884772
CID 11251659
CID 11251659
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid?
The IUPAC name of 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid (CID 14870719) is 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid.
What is the SMILES notation for 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid?
The canonical SMILES for 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid is N#C/C=C/c1ccc(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid?
The InChIKey is ZYTXWVKGPQEZFR-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5Cl2NO2/c11-7-4-3-6(2-1-5-13)8(9(7)12)10(14)15/h1-4H,(H,14,15)/b2-1+.
What are the key properties of 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid?
2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid has a molecular weight of 242.06 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid is sourced from PubChem (CID 14870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).