8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid

C14H12O5 — CID 151350235

IUPAC8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1c(C(=O)O)c(=O)oc2c(C3CC3)cccc12
InChIInChI=1S/C14H12O5/c1-18-12-9-4-2-3-8(7-5-6-7)11(9)19-14(17)10(12)13(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyOMIKSEXJKRKOJH-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.38
Rot. Bonds3

About 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid

8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 151350235) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID151350235
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1c(C(=O)O)c(=O)oc2c(C3CC3)cccc12
InChIInChI=1S/C14H12O5/c1-18-12-9-4-2-3-8(7-5-6-7)11(9)19-14(17)10(12)13(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyOMIKSEXJKRKOJH-UHFFFAOYSA-N
XLogP2.38
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid (CID 151350235) is 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid is COc1c(C(=O)O)c(=O)oc2c(C3CC3)cccc12.
What is the InChIKey of 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is OMIKSEXJKRKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-18-12-9-4-2-3-8(7-5-6-7)11(9)19-14(17)10(12)13(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid?
8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 151350235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).