[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H15ClN2O4 — CID 2699742

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)nc2)c1C
InChIInChI=1S/C16H15ClN2O4/c1-8-14(10(3)20)9(2)19-15(8)12(21)7-23-16(22)11-4-5-13(17)18-6-11/h4-6,19H,7H2,1-3H3
InChIKeyCHVPHLADALPHLP-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.92
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2699742) 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] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2699742
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)nc2)c1C
InChIInChI=1S/C16H15ClN2O4/c1-8-14(10(3)20)9(2)19-15(8)12(21)7-23-16(22)11-4-5-13(17)18-6-11/h4-6,19H,7H2,1-3H3
InChIKeyCHVPHLADALPHLP-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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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
CID 2097500
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3424520
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 4783395
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 5976866
1-(2-Methyl-1H-indol-3-YL)-1-oxopropan-2-YL 6-chloropyridine-3-carboxylate
CID 24686935
5-(4-Chloro-phenyl)-2-pyridin-4-yl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 44372454
5-(4-Chloro-phenyl)-2-pyridin-4-yl-1H-pyrrole-3-carboxylic acid benzyl ester
CID 44372671
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2390784
2-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2551437
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6298162
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2540495
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2415454

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2699742) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)nc2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is CHVPHLADALPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-8-14(10(3)20)9(2)19-15(8)12(21)7-23-16(22)11-4-5-13(17)18-6-11/h4-6,19H,7H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2699742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).