2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde

C14H9NO3 — CID 141074831

IUPAC2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde
SMILESO=Cc1cc(=O)oc2cccc(-c3ccc[nH]3)c12
InChIInChI=1S/C14H9NO3/c16-8-9-7-13(17)18-12-5-1-3-10(14(9)12)11-4-2-6-15-11/h1-8,15H
InChIKeyXBKFSISWTUSBSP-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.60
Rot. Bonds2

About 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde

2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde (PubChem CID 141074831) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde
PubChem CID141074831
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde
SMILESO=Cc1cc(=O)oc2cccc(-c3ccc[nH]3)c12
InChIInChI=1S/C14H9NO3/c16-8-9-7-13(17)18-12-5-1-3-10(14(9)12)11-4-2-6-15-11/h1-8,15H
InChIKeyXBKFSISWTUSBSP-UHFFFAOYSA-N
XLogP2.60
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde?
The IUPAC name of 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde (CID 141074831) is 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde.
What is the SMILES notation for 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde?
The canonical SMILES for 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde is O=Cc1cc(=O)oc2cccc(-c3ccc[nH]3)c12.
What is the InChIKey of 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde?
The InChIKey is XBKFSISWTUSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c16-8-9-7-13(17)18-12-5-1-3-10(14(9)12)11-4-2-6-15-11/h1-8,15H.
What are the key properties of 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde?
2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde has a molecular weight of 239.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(1H-pyrrol-2-yl)chromene-4-carbaldehyde is sourced from PubChem (CID 141074831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).