ethyl 4-(cyanomethyl)-2-methylbenzoate

C12H13NO2 — CID 139721325

IUPACethyl 4-(cyanomethyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CC#N)cc1C
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)11-5-4-10(6-7-13)8-9(11)2/h4-5,8H,3,6H2,1-2H3
InChIKeyQMVRRYRUVAVJRX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.24
Rot. Bonds3

About ethyl 4-(cyanomethyl)-2-methylbenzoate

ethyl 4-(cyanomethyl)-2-methylbenzoate (PubChem CID 139721325) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 4-(cyanomethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(cyanomethyl)-2-methylbenzoate
PubChem CID139721325
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 4-(cyanomethyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CC#N)cc1C
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)11-5-4-10(6-7-13)8-9(11)2/h4-5,8H,3,6H2,1-2H3
InChIKeyQMVRRYRUVAVJRX-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
propyl 4-(cyanomethyl)-2-propoxybenzoate
CID 21261905
4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 6-(cyanomethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 117060106
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
CID 58966763
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(cyanomethyl)-2-methylbenzoate (CID 139721325) is ethyl 4-(cyanomethyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(cyanomethyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(cyanomethyl)-2-methylbenzoate is CCOC(=O)c1ccc(CC#N)cc1C.
What is the InChIKey of ethyl 4-(cyanomethyl)-2-methylbenzoate?
The InChIKey is QMVRRYRUVAVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-12(14)11-5-4-10(6-7-13)8-9(11)2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(cyanomethyl)-2-methylbenzoate?
ethyl 4-(cyanomethyl)-2-methylbenzoate has a molecular weight of 203.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethyl)-2-methylbenzoate is sourced from PubChem (CID 139721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).