2-(dimethylamino)benzoic acid;ethenyl acetate

C13H17NO4 — CID 158164253

IUPAC2-(dimethylamino)benzoic acid;ethenyl acetate
SMILESC=COC(C)=O.CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3-6-4(2)5/h3-6H,1-2H3,(H,11,12);3H,1H2,2H3
InChIKeyFWQNGGDYDNOXFB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.14
Rot. Bonds3

About 2-(dimethylamino)benzoic acid;ethenyl acetate

2-(dimethylamino)benzoic acid;ethenyl acetate (PubChem CID 158164253) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(dimethylamino)benzoic acid;ethenyl acetate.

Molecular Properties

Compound Name2-(dimethylamino)benzoic acid;ethenyl acetate
PubChem CID158164253
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(dimethylamino)benzoic acid;ethenyl acetate
SMILESC=COC(C)=O.CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3-6-4(2)5/h3-6H,1-2H3,(H,11,12);3H,1H2,2H3
InChIKeyFWQNGGDYDNOXFB-UHFFFAOYSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)benzoic acid;ethenyl acetate?
The IUPAC name of 2-(dimethylamino)benzoic acid;ethenyl acetate (CID 158164253) is 2-(dimethylamino)benzoic acid;ethenyl acetate.
What is the SMILES notation for 2-(dimethylamino)benzoic acid;ethenyl acetate?
The canonical SMILES for 2-(dimethylamino)benzoic acid;ethenyl acetate is C=COC(C)=O.CN(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)benzoic acid;ethenyl acetate?
The InChIKey is FWQNGGDYDNOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3-6-4(2)5/h3-6H,1-2H3,(H,11,12);3H,1H2,2H3.
What are the key properties of 2-(dimethylamino)benzoic acid;ethenyl acetate?
2-(dimethylamino)benzoic acid;ethenyl acetate has a molecular weight of 251.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)benzoic acid;ethenyl acetate is sourced from PubChem (CID 158164253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).