methyl 3-(2-cyanoethoxy)benzoate

C11H11NO3 — CID 69003479

IUPACmethyl 3-(2-cyanoethoxy)benzoate
SMILESCOC(=O)c1cccc(OCCC#N)c1
InChIInChI=1S/C11H11NO3/c1-14-11(13)9-4-2-5-10(8-9)15-7-3-6-12/h2,4-5,8H,3,7H2,1H3
InChIKeyLSWHIPPRGRPYRE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-(2-cyanoethoxy)benzoate

methyl 3-(2-cyanoethoxy)benzoate (PubChem CID 69003479) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 3-(2-cyanoethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanoethoxy)benzoate
PubChem CID69003479
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 3-(2-cyanoethoxy)benzoate
SMILESCOC(=O)c1cccc(OCCC#N)c1
InChIInChI=1S/C11H11NO3/c1-14-11(13)9-4-2-5-10(8-9)15-7-3-6-12/h2,4-5,8H,3,7H2,1H3
InChIKeyLSWHIPPRGRPYRE-UHFFFAOYSA-N
XLogP1.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
methyl 3-(3-azidopropoxy)benzoate
CID 54770673
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-(3-iodophenoxy)propanenitrile
CID 43087164
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
CID 59716384
CID 59716384
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanoethoxy)benzoate?
The IUPAC name of methyl 3-(2-cyanoethoxy)benzoate (CID 69003479) is methyl 3-(2-cyanoethoxy)benzoate.
What is the SMILES notation for methyl 3-(2-cyanoethoxy)benzoate?
The canonical SMILES for methyl 3-(2-cyanoethoxy)benzoate is COC(=O)c1cccc(OCCC#N)c1.
What is the InChIKey of methyl 3-(2-cyanoethoxy)benzoate?
The InChIKey is LSWHIPPRGRPYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-14-11(13)9-4-2-5-10(8-9)15-7-3-6-12/h2,4-5,8H,3,7H2,1H3.
What are the key properties of methyl 3-(2-cyanoethoxy)benzoate?
methyl 3-(2-cyanoethoxy)benzoate has a molecular weight of 205.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanoethoxy)benzoate is sourced from PubChem (CID 69003479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).