[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C12H10Cl4N2O3 — CID 24687052

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl4N2O3/c1-11(5-12(11,15)16)10(20)21-4-8(19)18-9-7(14)2-6(13)3-17-9/h2-3H,4-5H2,1H3,(H,17,18,19)
InChIKeyVJKFZNVDZQWLAV-UHFFFAOYSA-N
MW372.04 g/mol
LogP3.45
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 24687052) has the molecular formula C12H10Cl4N2O3 and a molecular weight of 372.04 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID24687052
Molecular FormulaC12H10Cl4N2O3
Molecular Weight372.04 g/mol
Exact Mass369.94
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl4N2O3/c1-11(5-12(11,15)16)10(20)21-4-8(19)18-9-7(14)2-6(13)3-17-9/h2-3H,4-5H2,1H3,(H,17,18,19)
InChIKeyVJKFZNVDZQWLAV-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.04
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 24687052) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CC1(Cl)Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is VJKFZNVDZQWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N2O3/c1-11(5-12(11,15)16)10(20)21-4-8(19)18-9-7(14)2-6(13)3-17-9/h2-3H,4-5H2,1H3,(H,17,18,19).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 372.04 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 24687052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).