3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid

C12H8O5 — CID 54736379

IUPAC3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1oc(=O)c2ccccc2c1O
InChIInChI=1S/C12H8O5/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(16)17-9/h1-6,15H,(H,13,14)
InChIKeyLSYMXOQNHMMBPN-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.60
Rot. Bonds2

About 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid

3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid (PubChem CID 54736379) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid
PubChem CID54736379
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1oc(=O)c2ccccc2c1O
InChIInChI=1S/C12H8O5/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(16)17-9/h1-6,15H,(H,13,14)
InChIKeyLSYMXOQNHMMBPN-UHFFFAOYSA-N
XLogP1.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid (CID 54736379) is 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid is O=C(O)C=Cc1oc(=O)c2ccccc2c1O.
What is the InChIKey of 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid?
The InChIKey is LSYMXOQNHMMBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(16)17-9/h1-6,15H,(H,13,14).
What are the key properties of 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid?
3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid has a molecular weight of 232.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 54736379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).