methyl 5-fluoro-1H-pyrrole-2-carboxylate

C6H6FNO2 — CID 118498377

IUPACmethyl 5-fluoro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(F)[nH]1
InChIInChI=1S/C6H6FNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
InChIKeyBACYXKDHIHNPCO-UHFFFAOYSA-N
MW143.12 g/mol
LogP0.94
Rot. Bonds1

About methyl 5-fluoro-1H-pyrrole-2-carboxylate

methyl 5-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 118498377) has the molecular formula C6H6FNO2 and a molecular weight of 143.12 g/mol. Its IUPAC name is methyl 5-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1H-pyrrole-2-carboxylate
PubChem CID118498377
Molecular FormulaC6H6FNO2
Molecular Weight143.12 g/mol
Exact Mass143.04
IUPAC Namemethyl 5-fluoro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(F)[nH]1
InChIInChI=1S/C6H6FNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
InChIKeyBACYXKDHIHNPCO-UHFFFAOYSA-N
XLogP0.94
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
CID 133091429
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
CID 101018017
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-fluoro-1H-pyrrole-2-carboxylate (CID 118498377) is methyl 5-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(F)[nH]1.
What is the InChIKey of methyl 5-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is BACYXKDHIHNPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3.
What are the key properties of methyl 5-fluoro-1H-pyrrole-2-carboxylate?
methyl 5-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 143.12 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 118498377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).