2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate

C10H15Cl3N2O3 — CID 10892495

IUPAC2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate
SMILESCC(C)=CCCC(=O)NNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H15Cl3N2O3/c1-7(2)4-3-5-8(16)14-15-9(17)18-6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyKNHDWKFGUZSPPL-UHFFFAOYSA-N
MW317.60 g/mol
LogP2.86
Rot. Bonds4

About 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate

2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate (PubChem CID 10892495) has the molecular formula C10H15Cl3N2O3 and a molecular weight of 317.60 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate
PubChem CID10892495
Molecular FormulaC10H15Cl3N2O3
Molecular Weight317.60 g/mol
Exact Mass316.01
IUPAC Name2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate
SMILESCC(C)=CCCC(=O)NNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H15Cl3N2O3/c1-7(2)4-3-5-8(16)14-15-9(17)18-6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyKNHDWKFGUZSPPL-UHFFFAOYSA-N
XLogP2.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate (CID 10892495) is 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate is CC(C)=CCCC(=O)NNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate?
The InChIKey is KNHDWKFGUZSPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl3N2O3/c1-7(2)4-3-5-8(16)14-15-9(17)18-6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate?
2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate has a molecular weight of 317.60 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate is sourced from PubChem (CID 10892495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).