[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate

C15H15ClN2O3 — CID 2097500

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C
InChIInChI=1S/C15H15ClN2O3/c1-9-7-12(10(2)18(9)3)13(19)8-21-15(20)11-5-4-6-17-14(11)16/h4-7H,8H2,1-3H3
InChIKeyPDLUZBXYMBLRCL-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.73
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2097500) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2097500
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C
InChIInChI=1S/C15H15ClN2O3/c1-9-7-12(10(2)18(9)3)13(19)8-21-15(20)11-5-4-6-17-14(11)16/h4-7H,8H2,1-3H3
InChIKeyPDLUZBXYMBLRCL-UHFFFAOYSA-N
XLogP2.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate (CID 2097500) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is PDLUZBXYMBLRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9-7-12(10(2)18(9)3)13(19)8-21-15(20)11-5-4-6-17-14(11)16/h4-7H,8H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2097500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).