2-cyanoethyl 2-methylbenzoate

C11H11NO2 — CID 123131097

IUPAC2-cyanoethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC#N
InChIInChI=1S/C11H11NO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,8H2,1H3
InChIKeyZIUXEGFCJRMXRM-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.07
Rot. Bonds3

About 2-cyanoethyl 2-methylbenzoate

2-cyanoethyl 2-methylbenzoate (PubChem CID 123131097) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-cyanoethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-cyanoethyl 2-methylbenzoate
PubChem CID123131097
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-cyanoethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC#N
InChIInChI=1S/C11H11NO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,8H2,1H3
InChIKeyZIUXEGFCJRMXRM-UHFFFAOYSA-N
XLogP2.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
propyl 2-methylbenzoate
CID 23432654
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
hept-6-ynyl 2-methylbenzoate
CID 75450728
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate
CID 175162754
3-chloropropyl 2-methylbenzoate
CID 101290040
4-oxopentyl 2-methylbenzoate
CID 78846435
tridecyl 2-methylbenzoate
CID 530568
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
4-methylpentyl 2-methylbenzoate
CID 576918
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-methylbenzoate?
The IUPAC name of 2-cyanoethyl 2-methylbenzoate (CID 123131097) is 2-cyanoethyl 2-methylbenzoate.
What is the SMILES notation for 2-cyanoethyl 2-methylbenzoate?
The canonical SMILES for 2-cyanoethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-methylbenzoate?
The InChIKey is ZIUXEGFCJRMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 2-cyanoethyl 2-methylbenzoate?
2-cyanoethyl 2-methylbenzoate has a molecular weight of 189.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-methylbenzoate is sourced from PubChem (CID 123131097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).