ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate

C14H10FNO4 — CID 121415525

IUPACethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccc(F)cc3c2[nH]1
InChIInChI=1S/C14H10FNO4/c1-2-19-14(18)10-6-9-12(16-10)8-5-7(15)3-4-11(8)20-13(9)17/h3-6,16H,2H2,1H3
InChIKeyRTWYMEXUJPKEMP-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.59
Rot. Bonds2

About ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate

ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 121415525) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID121415525
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Nameethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccc(F)cc3c2[nH]1
InChIInChI=1S/C14H10FNO4/c1-2-19-14(18)10-6-9-12(16-10)8-5-7(15)3-4-11(8)20-13(9)17/h3-6,16H,2H2,1H3
InChIKeyRTWYMEXUJPKEMP-UHFFFAOYSA-N
XLogP2.59
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.59
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 ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate (CID 121415525) is ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(=O)oc3ccc(F)cc3c2[nH]1.
What is the InChIKey of ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is RTWYMEXUJPKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c1-2-19-14(18)10-6-9-12(16-10)8-5-7(15)3-4-11(8)20-13(9)17/h3-6,16H,2H2,1H3.
What are the key properties of ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 275.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-4-oxo-1H-chromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 121415525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).