methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate

C12H10FNO2 — CID 101450824

IUPACmethyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H10FNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-7,14H,1H3
InChIKeyZHHWYJUCJJLFLW-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.61
Rot. Bonds2

About methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate

methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 101450824) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID101450824
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Namemethyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H10FNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-7,14H,1H3
InChIKeyZHHWYJUCJJLFLW-UHFFFAOYSA-N
XLogP2.61
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
Ethyl indole-2-carboxylate
CID 73125
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate (CID 101450824) is methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is ZHHWYJUCJJLFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-7,14H,1H3.
What are the key properties of methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 219.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101450824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).