methyl 3-acetylbenzoate

C10H10O3 — CID 15094405

IUPACmethyl 3-acetylbenzoate
SMILESCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3
InChIKeyNCNUIUIDKJSGDM-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.68
Rot. Bonds2

About methyl 3-acetylbenzoate

methyl 3-acetylbenzoate (PubChem CID 15094405) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3-acetylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetylbenzoate
PubChem CID15094405
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl 3-acetylbenzoate
SMILESCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3
InChIKeyNCNUIUIDKJSGDM-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
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methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
CID 108987464
methyl 3-methoxycarbothioylbenzoate
CID 141161922
ethyl 3-acetylbenzoate
CID 11298463
methyl 3-fluorobenzoate
CID 521184
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetylbenzoate?
The IUPAC name of methyl 3-acetylbenzoate (CID 15094405) is methyl 3-acetylbenzoate.
What is the SMILES notation for methyl 3-acetylbenzoate?
The canonical SMILES for methyl 3-acetylbenzoate is COC(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of methyl 3-acetylbenzoate?
The InChIKey is NCNUIUIDKJSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3.
What are the key properties of methyl 3-acetylbenzoate?
methyl 3-acetylbenzoate has a molecular weight of 178.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylbenzoate is sourced from PubChem (CID 15094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).