[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H13ClN2O3 — CID 2589725

IUPAC[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H13ClN2O3/c1-10-2-5-12(6-3-10)18-14(19)9-21-15(20)11-4-7-13(16)17-8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVIQWPFBSXZWARK-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.84
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2589725) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2589725
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H13ClN2O3/c1-10-2-5-12(6-3-10)18-14(19)9-21-15(20)11-4-7-13(16)17-8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVIQWPFBSXZWARK-UHFFFAOYSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 23935183
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-(4-ethoxyanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 71823503
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 46508954
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2589629

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2589725) is [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is VIQWPFBSXZWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10-2-5-12(6-3-10)18-14(19)9-21-15(20)11-4-7-13(16)17-8-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2589725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).