ethyl 2-ethynylbenzoate

C11H10O2 — CID 11816148

IUPACethyl 2-ethynylbenzoate
SMILESC#Cc1ccccc1C(=O)OCC
InChIInChI=1S/C11H10O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2/h1,5-8H,4H2,2H3
InChIKeyRDKANJFJBXFYSA-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.84
Rot. Bonds2

About ethyl 2-ethynylbenzoate

ethyl 2-ethynylbenzoate (PubChem CID 11816148) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl 2-ethynylbenzoate.

Molecular Properties

Compound Nameethyl 2-ethynylbenzoate
PubChem CID11816148
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Nameethyl 2-ethynylbenzoate
SMILESC#Cc1ccccc1C(=O)OCC
InChIInChI=1S/C11H10O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2/h1,5-8H,4H2,2H3
InChIKeyRDKANJFJBXFYSA-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
CID 6423906
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethynylbenzoate?
The IUPAC name of ethyl 2-ethynylbenzoate (CID 11816148) is ethyl 2-ethynylbenzoate.
What is the SMILES notation for ethyl 2-ethynylbenzoate?
The canonical SMILES for ethyl 2-ethynylbenzoate is C#Cc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-ethynylbenzoate?
The InChIKey is RDKANJFJBXFYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2/h1,5-8H,4H2,2H3.
What are the key properties of ethyl 2-ethynylbenzoate?
ethyl 2-ethynylbenzoate has a molecular weight of 174.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynylbenzoate is sourced from PubChem (CID 11816148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).