methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate

C13H13NO2 — CID 170800226

IUPACmethyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=CCC#N)c(C)c1
InChIInChI=1S/C13H13NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3
InChIKeyNFAJXSNGWQUZJH-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate

methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate (PubChem CID 170800226) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
PubChem CID170800226
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=CCC#N)c(C)c1
InChIInChI=1S/C13H13NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3
InChIKeyNFAJXSNGWQUZJH-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
4-(4-bromo-2-methylphenyl)but-3-enenitrile
CID 170800723
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
methyl 5-(3-cyanoprop-1-enyl)pyridine-2-carboxylate
CID 170800108
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate (CID 170800226) is methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate is COC(=O)c1ccc(C=CCC#N)c(C)c1.
What is the InChIKey of methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate?
The InChIKey is NFAJXSNGWQUZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3.
What are the key properties of methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate?
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate has a molecular weight of 215.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate is sourced from PubChem (CID 170800226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).