methyl 2-cyano-6-(2-cyanoethyl)benzoate

C12H10N2O2 — CID 134649255

IUPACmethyl 2-cyano-6-(2-cyanoethyl)benzoate
SMILESCOC(=O)c1c(C#N)cccc1CCC#N
InChIInChI=1S/C12H10N2O2/c1-16-12(15)11-9(6-3-7-13)4-2-5-10(11)8-14/h2,4-5H,3,6H2,1H3
InChIKeyVLJVCVWPHYQHFT-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-cyano-6-(2-cyanoethyl)benzoate

methyl 2-cyano-6-(2-cyanoethyl)benzoate (PubChem CID 134649255) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 2-cyano-6-(2-cyanoethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(2-cyanoethyl)benzoate
PubChem CID134649255
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 2-cyano-6-(2-cyanoethyl)benzoate
SMILESCOC(=O)c1c(C#N)cccc1CCC#N
InChIInChI=1S/C12H10N2O2/c1-16-12(15)11-9(6-3-7-13)4-2-5-10(11)8-14/h2,4-5H,3,6H2,1H3
InChIKeyVLJVCVWPHYQHFT-UHFFFAOYSA-N
XLogP1.80
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-6-cyanobenzoate
CID 91882284
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
3-(2-cyanoethyl)-2-hydroxybenzonitrile
CID 130865836
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(2-cyanoethyl)benzoate?
The IUPAC name of methyl 2-cyano-6-(2-cyanoethyl)benzoate (CID 134649255) is methyl 2-cyano-6-(2-cyanoethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-6-(2-cyanoethyl)benzoate?
The canonical SMILES for methyl 2-cyano-6-(2-cyanoethyl)benzoate is COC(=O)c1c(C#N)cccc1CCC#N.
What is the InChIKey of methyl 2-cyano-6-(2-cyanoethyl)benzoate?
The InChIKey is VLJVCVWPHYQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)11-9(6-3-7-13)4-2-5-10(11)8-14/h2,4-5H,3,6H2,1H3.
What are the key properties of methyl 2-cyano-6-(2-cyanoethyl)benzoate?
methyl 2-cyano-6-(2-cyanoethyl)benzoate has a molecular weight of 214.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-(2-cyanoethyl)benzoate is sourced from PubChem (CID 134649255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).