7-methoxy-3-oxo-4H-chromene-2-carboxylic acid

C11H10O5 — CID 163210728

IUPAC7-methoxy-3-oxo-4H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)OC(C(=O)O)C(=O)C2
InChIInChI=1S/C11H10O5/c1-15-7-3-2-6-4-8(12)10(11(13)14)16-9(6)5-7/h2-3,5,10H,4H2,1H3,(H,13,14)
InChIKeyMSJOHTUCGQIYNL-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.65
Rot. Bonds2

About 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid

7-methoxy-3-oxo-4H-chromene-2-carboxylic acid (PubChem CID 163210728) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-3-oxo-4H-chromene-2-carboxylic acid
PubChem CID163210728
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name7-methoxy-3-oxo-4H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)OC(C(=O)O)C(=O)C2
InChIInChI=1S/C11H10O5/c1-15-7-3-2-6-4-8(12)10(11(13)14)16-9(6)5-7/h2-3,5,10H,4H2,1H3,(H,13,14)
InChIKeyMSJOHTUCGQIYNL-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-methoxy-3-oxo-4H-chromene-2-carboxylic 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

(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
CID 22153861
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
2-[(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-yl]-1-phenylethanone
CID 102431090
2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
CID 20701063
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
5-methoxy-1-phenyl-1,3-dihydroinden-2-one
CID 14640420
2,7-dimethoxy-3,4-dihydro-2H-chromene
CID 14415640
7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
CID 14613768

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid?
The IUPAC name of 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid (CID 163210728) is 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid?
The canonical SMILES for 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid is COc1ccc2c(c1)OC(C(=O)O)C(=O)C2.
What is the InChIKey of 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid?
The InChIKey is MSJOHTUCGQIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-7-3-2-6-4-8(12)10(11(13)14)16-9(6)5-7/h2-3,5,10H,4H2,1H3,(H,13,14).
What are the key properties of 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid?
7-methoxy-3-oxo-4H-chromene-2-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-oxo-4H-chromene-2-carboxylic acid is sourced from PubChem (CID 163210728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).