1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid

C12H9ClFNO2 — CID 112652517

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C12H9ClFNO2/c13-11-8(2-1-3-10(11)14)6-15-5-4-9(7-15)12(16)17/h1-5,7H,6H2,(H,16,17)
InChIKeyYUFZBYWSWZZZFJ-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid

1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 112652517) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID112652517
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C12H9ClFNO2/c13-11-8(2-1-3-10(11)14)6-15-5-4-9(7-15)12(16)17/h1-5,7H,6H2,(H,16,17)
InChIKeyYUFZBYWSWZZZFJ-UHFFFAOYSA-N
XLogP3.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 112652517) is 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid is O=C(O)c1ccn(Cc2cccc(F)c2Cl)c1.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is YUFZBYWSWZZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c13-11-8(2-1-3-10(11)14)6-15-5-4-9(7-15)12(16)17/h1-5,7H,6H2,(H,16,17).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 253.66 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 112652517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).