7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid

C13H12O5 — CID 87246461

IUPAC7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C10H8O3.C3H4O2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-2-3(4)5/h2-5,11H,1H3;2H,1H2,(H,4,5)
InChIKeyXLEKENCTZPYPIE-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.06
Rot. Bonds1

About 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid

7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid (PubChem CID 87246461) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
PubChem CID87246461
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C10H8O3.C3H4O2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-2-3(4)5/h2-5,11H,1H3;2H,1H2,(H,4,5)
InChIKeyXLEKENCTZPYPIE-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-hydroxy-4-methylchromen-2-one;prop-2-enoic 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

sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292
N'-[2-(4-methyl-2-oxochromen-7-yl)ethyl]prop-2-enehydrazide
CID 171469459
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
CID 118954351
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one
CID 174709823
4-amino-7-hydroxychromen-2-one
CID 5403605
CID 89064299
CID 89064299
7-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 78788494
2-aminoacetic acid;7-amino-4-methylchromen-2-one;hydrochloride
CID 87630650

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid?
The IUPAC name of 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid (CID 87246461) is 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid.
What is the SMILES notation for 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid?
The canonical SMILES for 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid is C=CC(=O)O.Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid?
The InChIKey is XLEKENCTZPYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.C3H4O2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-2-3(4)5/h2-5,11H,1H3;2H,1H2,(H,4,5).
What are the key properties of 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid?
7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid has a molecular weight of 248.23 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid is sourced from PubChem (CID 87246461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).