4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid

C13H15NO4 — CID 107149881

IUPAC4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)COCc2ccccc21
InChIInChI=1S/C13H15NO4/c1-9(15)14(2)13(12(16)17)8-18-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAQTLEFDYJQRIBU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.98
Rot. Bonds2

About 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid

4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid (PubChem CID 107149881) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid
PubChem CID107149881
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)COCc2ccccc21
InChIInChI=1S/C13H15NO4/c1-9(15)14(2)13(12(16)17)8-18-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAQTLEFDYJQRIBU-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid?
The IUPAC name of 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid (CID 107149881) is 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid is CC(=O)N(C)C1(C(=O)O)COCc2ccccc21.
What is the InChIKey of 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid?
The InChIKey is AQTLEFDYJQRIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)14(2)13(12(16)17)8-18-7-10-5-3-4-6-11(10)13/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid?
4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid is sourced from PubChem (CID 107149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).