N-ethyl(11C)carbamoyl chloride

C3H6ClNO — CID 58013175

IUPACN-ethyl(11C)carbamoyl chloride
SMILESCCN[11C](=O)Cl
InChIInChI=1S/C3H6ClNO/c1-2-5-3(4)6/h2H2,1H3,(H,5,6)/i3-1
InChIKeyPJLHXSBKGRJXHA-KTXUZGJCSA-N
MW106.54 g/mol
LogP0.95
Rot. Bonds1

About N-ethyl(11C)carbamoyl chloride

N-ethyl(11C)carbamoyl chloride (PubChem CID 58013175) has the molecular formula C3H6ClNO and a molecular weight of 106.54 g/mol. Its IUPAC name is N-ethyl(11C)carbamoyl chloride.

Molecular Properties

Compound NameN-ethyl(11C)carbamoyl chloride
PubChem CID58013175
Molecular FormulaC3H6ClNO
Molecular Weight106.54 g/mol
Exact Mass106.03
IUPAC NameN-ethyl(11C)carbamoyl chloride
SMILESCCN[11C](=O)Cl
InChIInChI=1S/C3H6ClNO/c1-2-5-3(4)6/h2H2,1H3,(H,5,6)/i3-1
InChIKeyPJLHXSBKGRJXHA-KTXUZGJCSA-N
XLogP0.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.54
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-ethyl(11C)carbamoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl(11C)carbamoyl chloride?
The IUPAC name of N-ethyl(11C)carbamoyl chloride (CID 58013175) is N-ethyl(11C)carbamoyl chloride.
What is the SMILES notation for N-ethyl(11C)carbamoyl chloride?
The canonical SMILES for N-ethyl(11C)carbamoyl chloride is CCN[11C](=O)Cl.
What is the InChIKey of N-ethyl(11C)carbamoyl chloride?
The InChIKey is PJLHXSBKGRJXHA-KTXUZGJCSA-N. The full InChI is InChI=1S/C3H6ClNO/c1-2-5-3(4)6/h2H2,1H3,(H,5,6)/i3-1.
What are the key properties of N-ethyl(11C)carbamoyl chloride?
N-ethyl(11C)carbamoyl chloride has a molecular weight of 106.54 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl(11C)carbamoyl chloride is sourced from PubChem (CID 58013175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).