methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate

C11H7Cl2NO2 — CID 91427582

IUPACmethyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C=CC#N
InChIInChI=1S/C11H7Cl2NO2/c1-16-11(15)8-6-10(13)9(12)5-7(8)3-2-4-14/h2-3,5-6H,1H3
InChIKeyCIDTUTGMKSCKGT-UHFFFAOYSA-N
MW256.09 g/mol
LogP3.32
Rot. Bonds2

About methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate

methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate (PubChem CID 91427582) has the molecular formula C11H7Cl2NO2 and a molecular weight of 256.09 g/mol. Its IUPAC name is methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
PubChem CID91427582
Molecular FormulaC11H7Cl2NO2
Molecular Weight256.09 g/mol
Exact Mass254.99
IUPAC Namemethyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C=CC#N
InChIInChI=1S/C11H7Cl2NO2/c1-16-11(15)8-6-10(13)9(12)5-7(8)3-2-4-14/h2-3,5-6H,1H3
InChIKeyCIDTUTGMKSCKGT-UHFFFAOYSA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
CID 146567718
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate?
The IUPAC name of methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate (CID 91427582) is methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate.
What is the SMILES notation for methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate?
The canonical SMILES for methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate is COC(=O)c1cc(Cl)c(Cl)cc1C=CC#N.
What is the InChIKey of methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate?
The InChIKey is CIDTUTGMKSCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2/c1-16-11(15)8-6-10(13)9(12)5-7(8)3-2-4-14/h2-3,5-6H,1H3.
What are the key properties of methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate?
methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate has a molecular weight of 256.09 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate is sourced from PubChem (CID 91427582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).