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

C12H11Cl3N2O3 — CID 4656575

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl3N2O3/c1-11(6-12(11,14)15)10(19)20-5-9(18)17-8-3-2-7(13)4-16-8/h2-4H,5-6H2,1H3,(H,16,17,18)
InChIKeyYITPVQCPRVKTHP-UHFFFAOYSA-N
MW337.59 g/mol
LogP2.80
Rot. Bonds4

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 4656575) has the molecular formula C12H11Cl3N2O3 and a molecular weight of 337.59 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID4656575
Molecular FormulaC12H11Cl3N2O3
Molecular Weight337.59 g/mol
Exact Mass335.98
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl3N2O3/c1-11(6-12(11,14)15)10(19)20-5-9(18)17-8-3-2-7(13)4-16-8/h2-4H,5-6H2,1H3,(H,16,17,18)
InChIKeyYITPVQCPRVKTHP-UHFFFAOYSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 52.80
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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 4656575) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1(Cl)Cl.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is YITPVQCPRVKTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O3/c1-11(6-12(11,14)15)10(19)20-5-9(18)17-8-3-2-7(13)4-16-8/h2-4H,5-6H2,1H3,(H,16,17,18).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 337.59 g/mol, XLogP of 2.80, 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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).