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

C13H14Cl2N2O3 — CID 16525190

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1CC1C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-6-3-9(6)13(19)20-7(2)12(18)17-11-10(15)4-8(14)5-16-11/h4-7,9H,3H2,1-2H3,(H,16,17,18)
InChIKeyWKNTVUYLRMTBRX-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.91
Rot. Bonds4

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

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate (PubChem CID 16525190) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate
PubChem CID16525190
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1CC1C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-6-3-9(6)13(19)20-7(2)12(18)17-11-10(15)4-8(14)5-16-11/h4-7,9H,3H2,1-2H3,(H,16,17,18)
InChIKeyWKNTVUYLRMTBRX-UHFFFAOYSA-N
XLogP2.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate (CID 16525190) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate is CC(OC(=O)C1CC1C)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is WKNTVUYLRMTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-6-3-9(6)13(19)20-7(2)12(18)17-11-10(15)4-8(14)5-16-11/h4-7,9H,3H2,1-2H3,(H,16,17,18).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 317.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 16525190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).