(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate

C16H11ClN2O2 — CID 126601202

IUPAC(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1[nH]ccc1-c1cccnc1
InChIInChI=1S/C16H11ClN2O2/c17-12-3-5-13(6-4-12)21-16(20)15-14(7-9-19-15)11-2-1-8-18-10-11/h1-10,19H
InChIKeyWHDBHIGAKGRLEI-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.95
Rot. Bonds3

About (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate

(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate (PubChem CID 126601202) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate
PubChem CID126601202
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1[nH]ccc1-c1cccnc1
InChIInChI=1S/C16H11ClN2O2/c17-12-3-5-13(6-4-12)21-16(20)15-14(7-9-19-15)11-2-1-8-18-10-11/h1-10,19H
InChIKeyWHDBHIGAKGRLEI-UHFFFAOYSA-N
XLogP3.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate (CID 126601202) is (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1[nH]ccc1-c1cccnc1.
What is the InChIKey of (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate?
The InChIKey is WHDBHIGAKGRLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-12-3-5-13(6-4-12)21-16(20)15-14(7-9-19-15)11-2-1-8-18-10-11/h1-10,19H.
What are the key properties of (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate?
(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 126601202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).