methyl 3,4-difluoro-1H-pyrrole-2-carboxylate

C6H5F2NO2 — CID 11744936

IUPACmethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(F)c1F
InChIInChI=1S/C6H5F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h2,9H,1H3
InChIKeyREJLNORBZSRDLP-UHFFFAOYSA-N
MW161.11 g/mol
LogP1.08
Rot. Bonds1

About methyl 3,4-difluoro-1H-pyrrole-2-carboxylate

methyl 3,4-difluoro-1H-pyrrole-2-carboxylate (PubChem CID 11744936) has the molecular formula C6H5F2NO2 and a molecular weight of 161.11 g/mol. Its IUPAC name is methyl 3,4-difluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
PubChem CID11744936
Molecular FormulaC6H5F2NO2
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Namemethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(F)c1F
InChIInChI=1S/C6H5F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h2,9H,1H3
InChIKeyREJLNORBZSRDLP-UHFFFAOYSA-N
XLogP1.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
CID 118988285
methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate
CID 86644899
methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
CID 130013761
dimethyl 3-methoxy-4-oxo-1H-pyridine-2,5-dicarboxylate
CID 126633344
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 144811318
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
CID 122686803
3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CID 70300022
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-difluoro-1H-pyrrole-2-carboxylate (CID 11744936) is methyl 3,4-difluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-difluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-difluoro-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(F)c1F.
What is the InChIKey of methyl 3,4-difluoro-1H-pyrrole-2-carboxylate?
The InChIKey is REJLNORBZSRDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h2,9H,1H3.
What are the key properties of methyl 3,4-difluoro-1H-pyrrole-2-carboxylate?
methyl 3,4-difluoro-1H-pyrrole-2-carboxylate has a molecular weight of 161.11 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11744936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).