[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

C13H13Cl2NO3 — CID 4579006

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeySSDZNCCLZPKKNA-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.27
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 4579006) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
PubChem CID4579006
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeySSDZNCCLZPKKNA-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 4579006) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is CC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The InChIKey is SSDZNCCLZPKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7(19-13(18)8-2-3-8)12(17)16-11-5-9(14)4-10(15)6-11/h4-8H,2-3H2,1H3,(H,16,17).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 302.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 4579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).