(4-chlorophenyl) 1H-pyrrole-2-carboxylate

C11H8ClNO2 — CID 138560039

IUPAC(4-chlorophenyl) 1H-pyrrole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc[nH]1
InChIInChI=1S/C11H8ClNO2/c12-8-3-5-9(6-4-8)15-11(14)10-2-1-7-13-10/h1-7,13H
InChIKeyQPBYZRGACTXYCV-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.89
Rot. Bonds2

About (4-chlorophenyl) 1H-pyrrole-2-carboxylate

(4-chlorophenyl) 1H-pyrrole-2-carboxylate (PubChem CID 138560039) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (4-chlorophenyl) 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1H-pyrrole-2-carboxylate
PubChem CID138560039
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(4-chlorophenyl) 1H-pyrrole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc[nH]1
InChIInChI=1S/C11H8ClNO2/c12-8-3-5-9(6-4-8)15-11(14)10-2-1-7-13-10/h1-7,13H
InChIKeyQPBYZRGACTXYCV-UHFFFAOYSA-N
XLogP2.89
TPSA42.09 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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1H-pyrrole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 1H-pyrrole-2-carboxylate (CID 138560039) is (4-chlorophenyl) 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1H-pyrrole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1ccc[nH]1.
What is the InChIKey of (4-chlorophenyl) 1H-pyrrole-2-carboxylate?
The InChIKey is QPBYZRGACTXYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-8-3-5-9(6-4-8)15-11(14)10-2-1-7-13-10/h1-7,13H.
What are the key properties of (4-chlorophenyl) 1H-pyrrole-2-carboxylate?
(4-chlorophenyl) 1H-pyrrole-2-carboxylate has a molecular weight of 221.64 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138560039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).