N-(1-chloroethyl)carbamoyl chloride

C3H5Cl2NO — CID 12573467

IUPACN-(1-chloroethyl)carbamoyl chloride
SMILESCC(Cl)NC(=O)Cl
InChIInChI=1S/C3H5Cl2NO/c1-2(4)6-3(5)7/h2H,1H3,(H,6,7)
InChIKeyLVQSPZHLYFKOAS-UHFFFAOYSA-N
MW141.98 g/mol
LogP1.52
Rot. Bonds1

About N-(1-chloroethyl)carbamoyl chloride

N-(1-chloroethyl)carbamoyl chloride (PubChem CID 12573467) has the molecular formula C3H5Cl2NO and a molecular weight of 141.98 g/mol. Its IUPAC name is N-(1-chloroethyl)carbamoyl chloride.

Molecular Properties

Compound NameN-(1-chloroethyl)carbamoyl chloride
PubChem CID12573467
Molecular FormulaC3H5Cl2NO
Molecular Weight141.98 g/mol
Exact Mass140.97
IUPAC NameN-(1-chloroethyl)carbamoyl chloride
SMILESCC(Cl)NC(=O)Cl
InChIInChI=1S/C3H5Cl2NO/c1-2(4)6-3(5)7/h2H,1H3,(H,6,7)
InChIKeyLVQSPZHLYFKOAS-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.98
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-chloroethyl)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

Related Compounds

N-ethylcarbamoyl chloride
CID 12321963
N-(2-chloroethyl)carbamoyl chloride
CID 17761196
N-(1-chloropropyl)carbamoyl chloride
CID 12573470
N-ethyl-1-propylchloranuidylformamide
CID 20798661
N-(1-chloroethyl)formamide
CID 23462941
N-(3-chloropropyl)carbamoyl chloride
CID 55298506
N-ethyl(11C)carbamoyl chloride
CID 58013175
N-(2-chloropropyl)carbamoyl chloride
CID 150988487

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethyl)carbamoyl chloride?
The IUPAC name of N-(1-chloroethyl)carbamoyl chloride (CID 12573467) is N-(1-chloroethyl)carbamoyl chloride.
What is the SMILES notation for N-(1-chloroethyl)carbamoyl chloride?
The canonical SMILES for N-(1-chloroethyl)carbamoyl chloride is CC(Cl)NC(=O)Cl.
What is the InChIKey of N-(1-chloroethyl)carbamoyl chloride?
The InChIKey is LVQSPZHLYFKOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl2NO/c1-2(4)6-3(5)7/h2H,1H3,(H,6,7).
What are the key properties of N-(1-chloroethyl)carbamoyl chloride?
N-(1-chloroethyl)carbamoyl chloride has a molecular weight of 141.98 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethyl)carbamoyl chloride is sourced from PubChem (CID 12573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).