[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate

C16H10Cl2N2O3 — CID 7864825

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-13-5-4-11(7-14(13)18)16(22)23-9-15(21)20-12-3-1-2-10(6-12)8-19/h1-7H,9H2,(H,20,21)
InChIKeySUQZFQGELMOJPO-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.66
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate

[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 7864825) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID7864825
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-13-5-4-11(7-14(13)18)16(22)23-9-15(21)20-12-3-1-2-10(6-12)8-19/h1-7H,9H2,(H,20,21)
InChIKeySUQZFQGELMOJPO-UHFFFAOYSA-N
XLogP3.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146865
[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494605
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
CID 3949475
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate (CID 7864825) is [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is SUQZFQGELMOJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c17-13-5-4-11(7-14(13)18)16(22)23-9-15(21)20-12-3-1-2-10(6-12)8-19/h1-7H,9H2,(H,20,21).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 349.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 7864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).