N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide

C12H12Cl3NO3 — CID 133052765

IUPACN-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide
SMILESCC(=O)CN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3
InChIKeyKOOVZZFZNASYFB-UHFFFAOYSA-N
MW324.59 g/mol
LogP3.07
Rot. Bonds7

About N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide

N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide (PubChem CID 133052765) has the molecular formula C12H12Cl3NO3 and a molecular weight of 324.59 g/mol. Its IUPAC name is N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide.

Molecular Properties

Compound NameN-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide
PubChem CID133052765
Molecular FormulaC12H12Cl3NO3
Molecular Weight324.59 g/mol
Exact Mass322.99
IUPAC NameN-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide
SMILESCC(=O)CN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3
InChIKeyKOOVZZFZNASYFB-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide?
The IUPAC name of N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide (CID 133052765) is N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide.
What is the SMILES notation for N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide?
The canonical SMILES for N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide is CC(=O)CN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide?
The InChIKey is KOOVZZFZNASYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide?
N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide has a molecular weight of 324.59 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxopropyl)-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide is sourced from PubChem (CID 133052765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).