[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate

C12H13ClN2O3 — CID 2086194

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O3/c1-8(2)5-12(17)18-7-11(16)15-10-4-3-9(13)6-14-10/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyHVLFRIRQIAHIQY-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.18
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2086194) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2086194
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O3/c1-8(2)5-12(17)18-7-11(16)15-10-4-3-9(13)6-14-10/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyHVLFRIRQIAHIQY-UHFFFAOYSA-N
XLogP2.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-morpholin-4-ylacetamide
CID 1250810
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate
CID 2084415
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2448175
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3557293
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4656575
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 16299377
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate
CID 16302001
Diethyl 2-(((5-chloropyridin-2-yl)amino)methylene)malonate
CID 2012668
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2129023
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2433052
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567269
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625986

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 2086194) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is HVLFRIRQIAHIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-8(2)5-12(17)18-7-11(16)15-10-4-3-9(13)6-14-10/h3-6H,7H2,1-2H3,(H,14,15,16).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).