methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate

C13H10FNO3 — CID 1485189

IUPACmethyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C13H10FNO3/c1-18-13(17)11-6-9(7-15-11)12(16)8-2-4-10(14)5-3-8/h2-7,15H,1H3
InChIKeyHIQYFAKKYGMHIX-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.17
Rot. Bonds3

About methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate

methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate (PubChem CID 1485189) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate
PubChem CID1485189
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Namemethyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C13H10FNO3/c1-18-13(17)11-6-9(7-15-11)12(16)8-2-4-10(14)5-3-8/h2-7,15H,1H3
InChIKeyHIQYFAKKYGMHIX-UHFFFAOYSA-N
XLogP2.17
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate (CID 1485189) is methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1.
What is the InChIKey of methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is HIQYFAKKYGMHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-18-13(17)11-6-9(7-15-11)12(16)8-2-4-10(14)5-3-8/h2-7,15H,1H3.
What are the key properties of methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 247.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1485189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).