2-chloro-5-pyrrol-1-ylbenzoic acid

C11H8ClNO2 — CID 771122

IUPAC2-chloro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)ccc1Cl
InChIInChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyHPAOLHCBQKYITR-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.83
Rot. Bonds2

About 2-chloro-5-pyrrol-1-ylbenzoic acid

2-chloro-5-pyrrol-1-ylbenzoic acid (PubChem CID 771122) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-chloro-5-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-pyrrol-1-ylbenzoic acid
PubChem CID771122
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name2-chloro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)ccc1Cl
InChIInChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyHPAOLHCBQKYITR-UHFFFAOYSA-N
XLogP2.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2-chloro-5-pyrrol-1-ylbenzoic acid (CID 771122) is 2-chloro-5-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2-chloro-5-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2-chloro-5-pyrrol-1-ylbenzoic acid is O=C(O)c1cc(-n2cccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-pyrrol-1-ylbenzoic acid?
The InChIKey is HPAOLHCBQKYITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15).
What are the key properties of 2-chloro-5-pyrrol-1-ylbenzoic acid?
2-chloro-5-pyrrol-1-ylbenzoic acid has a molecular weight of 221.64 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 771122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).