(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H13Cl2NO4 — CID 16539331

IUPAC(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)NC(=O)c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H13Cl2NO4/c1-13(8-14(13,15)16)12(20)21-7-10(18)17-11(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,17,18,19)
InChIKeyHAIYTRQNTXETRG-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.07
Rot. Bonds4

About (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate

(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 16539331) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID16539331
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)NC(=O)c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H13Cl2NO4/c1-13(8-14(13,15)16)12(20)21-7-10(18)17-11(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,17,18,19)
InChIKeyHAIYTRQNTXETRG-UHFFFAOYSA-N
XLogP2.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.07
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-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 16539331) is (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)NC(=O)c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is HAIYTRQNTXETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-13(8-14(13,15)16)12(20)21-7-10(18)17-11(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,17,18,19).
What are the key properties of (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 16539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).