[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate

C13H14ClNO3 — CID 7863733

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-8-2-5-10(6-11(8)14)15-12(16)7-18-13(17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,15,16)
InChIKeyCBGKULQQMHZDIK-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.54
Rot. Bonds4

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 7863733) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
PubChem CID7863733
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-8-2-5-10(6-11(8)14)15-12(16)7-18-13(17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,15,16)
InChIKeyCBGKULQQMHZDIK-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate (CID 7863733) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate is Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is CBGKULQQMHZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-2-5-10(6-11(8)14)15-12(16)7-18-13(17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,15,16).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 7863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).