[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate

C16H8Cl2N2O2 — CID 88740341

IUPAC[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate
SMILESN#CC(C#N)(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H8Cl2N2O2/c17-13-5-1-3-11(7-13)15(21)22-16(9-19,10-20)12-4-2-6-14(18)8-12/h1-8H
InChIKeyYHASNEGUUHJBGH-UHFFFAOYSA-N
MW331.16 g/mol
LogP4.09
Rot. Bonds3

About [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate

[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate (PubChem CID 88740341) has the molecular formula C16H8Cl2N2O2 and a molecular weight of 331.16 g/mol. Its IUPAC name is [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate
PubChem CID88740341
Molecular FormulaC16H8Cl2N2O2
Molecular Weight331.16 g/mol
Exact Mass330.00
IUPAC Name[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate
SMILESN#CC(C#N)(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H8Cl2N2O2/c17-13-5-1-3-11(7-13)15(21)22-16(9-19,10-20)12-4-2-6-14(18)8-12/h1-8H
InChIKeyYHASNEGUUHJBGH-UHFFFAOYSA-N
XLogP4.09
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
CID 146447979
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
CID 117059933

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate?
The IUPAC name of [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate (CID 88740341) is [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate.
What is the SMILES notation for [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate?
The canonical SMILES for [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate is N#CC(C#N)(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate?
The InChIKey is YHASNEGUUHJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O2/c17-13-5-1-3-11(7-13)15(21)22-16(9-19,10-20)12-4-2-6-14(18)8-12/h1-8H.
What are the key properties of [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate?
[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate has a molecular weight of 331.16 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate is sourced from PubChem (CID 88740341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).