3-oxobenzo[f]chromene-2-carboxylic acid

C14H8O4 — CID 737853

IUPAC3-oxobenzo[f]chromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16)
InChIKeyRMHHFZIWCLXRTA-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.64
Rot. Bonds1

About 3-oxobenzo[f]chromene-2-carboxylic acid

3-oxobenzo[f]chromene-2-carboxylic acid (PubChem CID 737853) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-oxobenzo[f]chromene-2-carboxylic acid.

Molecular Properties

Compound Name3-oxobenzo[f]chromene-2-carboxylic acid
PubChem CID737853
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name3-oxobenzo[f]chromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16)
InChIKeyRMHHFZIWCLXRTA-UHFFFAOYSA-N
XLogP2.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxobenzo[f]chromene-2-carboxylic acid?
The IUPAC name of 3-oxobenzo[f]chromene-2-carboxylic acid (CID 737853) is 3-oxobenzo[f]chromene-2-carboxylic acid.
What is the SMILES notation for 3-oxobenzo[f]chromene-2-carboxylic acid?
The canonical SMILES for 3-oxobenzo[f]chromene-2-carboxylic acid is O=C(O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-oxobenzo[f]chromene-2-carboxylic acid?
The InChIKey is RMHHFZIWCLXRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16).
What are the key properties of 3-oxobenzo[f]chromene-2-carboxylic acid?
3-oxobenzo[f]chromene-2-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobenzo[f]chromene-2-carboxylic acid is sourced from PubChem (CID 737853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).