phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate

C10H7Cl3N2O4 — CID 57060406

IUPACphenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate
SMILESNC(=O)N(C(=O)Oc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3N2O4/c11-10(12,13)7(16)15(8(14)17)9(18)19-6-4-2-1-3-5-6/h1-5H,(H2,14,17)
InChIKeyNZXYSHSPWVCCNB-UHFFFAOYSA-N
MW325.54 g/mol
LogP2.46
Rot. Bonds1

About phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate

phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 57060406) has the molecular formula C10H7Cl3N2O4 and a molecular weight of 325.54 g/mol. Its IUPAC name is phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Namephenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate
PubChem CID57060406
Molecular FormulaC10H7Cl3N2O4
Molecular Weight325.54 g/mol
Exact Mass323.95
IUPAC Namephenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate
SMILESNC(=O)N(C(=O)Oc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3N2O4/c11-10(12,13)7(16)15(8(14)17)9(18)19-6-4-2-1-3-5-6/h1-5H,(H2,14,17)
InChIKeyNZXYSHSPWVCCNB-UHFFFAOYSA-N
XLogP2.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 52.46
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 phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate (CID 57060406) is phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate is NC(=O)N(C(=O)Oc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is NZXYSHSPWVCCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2O4/c11-10(12,13)7(16)15(8(14)17)9(18)19-6-4-2-1-3-5-6/h1-5H,(H2,14,17).
What are the key properties of phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate?
phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 325.54 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 57060406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).