2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid

C14H12FNO4 — CID 170873755

IUPAC2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid
SMILESCn1cccc1C(C(=O)O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H12FNO4/c1-16-7-3-6-10(16)12(14(19)20)8-4-2-5-9(15)11(8)13(17)18/h2-7,12H,1H3,(H,17,18)(H,19,20)
InChIKeyNKQPLEKVDXJCBI-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.08
Rot. Bonds4

About 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid

2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid (PubChem CID 170873755) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid
PubChem CID170873755
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid
SMILESCn1cccc1C(C(=O)O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H12FNO4/c1-16-7-3-6-10(16)12(14(19)20)8-4-2-5-9(15)11(8)13(17)18/h2-7,12H,1H3,(H,17,18)(H,19,20)
InChIKeyNKQPLEKVDXJCBI-UHFFFAOYSA-N
XLogP2.08
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)-2-(1-methylpyrrol-2-yl)acetic acid
CID 115037150
2-(2-carboxy-1,2-dihydroxyethyl)-6-fluorobenzoic acid
CID 170824233
2-(4-hydroxyphenyl)-2-(1-methylpyrrol-2-yl)acetic acid
CID 115038136
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2-fluoro-6-methylbenzoic acid
CID 13478132
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
CID 171860258
1-(2,6-difluorophenyl)-3-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 71781655
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
CID 114560299
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
(2R)-2-(4-acetylpiperazin-1-yl)-2-(2,3-difluorophenyl)acetic acid
CID 97206232

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid (CID 170873755) is 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid is Cn1cccc1C(C(=O)O)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid?
The InChIKey is NKQPLEKVDXJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-16-7-3-6-10(16)12(14(19)20)8-4-2-5-9(15)11(8)13(17)18/h2-7,12H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid?
2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzoic acid is sourced from PubChem (CID 170873755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).