2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid

C13H13NO4 — CID 2762622

IUPAC2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
SMILESCN(C)c1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyHQMBLJOHUDYJLK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.49
Rot. Bonds3

About 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid

2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid (PubChem CID 2762622) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
PubChem CID2762622
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
SMILESCN(C)c1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyHQMBLJOHUDYJLK-UHFFFAOYSA-N
XLogP1.49
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
CID 160633927
7-(dimethylamino)-4-(2-methylpropyl)chromen-2-one
CID 88684463
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
CID 87406865
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
(2R)-2-[[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
CID 89378065
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628
7-(dimethylamino)-4-pyridin-4-ylchromen-2-one
CID 166063810

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid?
The IUPAC name of 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid (CID 2762622) is 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid is CN(C)c1ccc2c(CC(=O)O)cc(=O)oc2c1.
What is the InChIKey of 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid?
The InChIKey is HQMBLJOHUDYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid?
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid is sourced from PubChem (CID 2762622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).