[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C13H12ClN3O3 — CID 2629282

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17-7-3-5-10(17)13(19)20-8-11(18)16-9-4-2-6-15-12(9)14/h2-7H,8H2,1H3,(H,16,18)
InChIKeyDOIHKYZOUBNEPZ-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.87
Rot. Bonds4

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2629282) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2629282
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17-7-3-5-10(17)13(19)20-8-11(18)16-9-4-2-6-15-12(9)14/h2-7H,8H2,1H3,(H,16,18)
InChIKeyDOIHKYZOUBNEPZ-UHFFFAOYSA-N
XLogP1.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.87
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-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-(2-chloro-5-methoxycarbonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 17422571
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510840
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904237

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2629282) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DOIHKYZOUBNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-7-3-5-10(17)13(19)20-8-11(18)16-9-4-2-6-15-12(9)14/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2629282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).