[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H15ClN2O4 — CID 2699719

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C
InChIInChI=1S/C16H15ClN2O4/c1-8-13(10(3)20)9(2)19-14(8)12(21)7-23-16(22)11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3
InChIKeyRFHMZBLBWKKCRO-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.92
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2699719) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2699719
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C
InChIInChI=1S/C16H15ClN2O4/c1-8-13(10(3)20)9(2)19-14(8)12(21)7-23-16(22)11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3
InChIKeyRFHMZBLBWKKCRO-UHFFFAOYSA-N
XLogP2.92
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2699719) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is RFHMZBLBWKKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-8-13(10(3)20)9(2)19-14(8)12(21)7-23-16(22)11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 334.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2699719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).