N-(chloromethyl)-N-ethylcarbamoyl chloride

C4H7Cl2NO — CID 11412508

IUPACN-(chloromethyl)-N-ethylcarbamoyl chloride
SMILESCCN(CCl)C(=O)Cl
InChIInChI=1S/C4H7Cl2NO/c1-2-7(3-5)4(6)8/h2-3H2,1H3
InChIKeyNYHTWFZRTZQTNZ-UHFFFAOYSA-N
MW156.01 g/mol
LogP1.86
Rot. Bonds2

About N-(chloromethyl)-N-ethylcarbamoyl chloride

N-(chloromethyl)-N-ethylcarbamoyl chloride (PubChem CID 11412508) has the molecular formula C4H7Cl2NO and a molecular weight of 156.01 g/mol. Its IUPAC name is N-(chloromethyl)-N-ethylcarbamoyl chloride.

Molecular Properties

Compound NameN-(chloromethyl)-N-ethylcarbamoyl chloride
PubChem CID11412508
Molecular FormulaC4H7Cl2NO
Molecular Weight156.01 g/mol
Exact Mass154.99
IUPAC NameN-(chloromethyl)-N-ethylcarbamoyl chloride
SMILESCCN(CCl)C(=O)Cl
InChIInChI=1S/C4H7Cl2NO/c1-2-7(3-5)4(6)8/h2-3H2,1H3
InChIKeyNYHTWFZRTZQTNZ-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N-ethylcarbamoyl chloride?
The IUPAC name of N-(chloromethyl)-N-ethylcarbamoyl chloride (CID 11412508) is N-(chloromethyl)-N-ethylcarbamoyl chloride.
What is the SMILES notation for N-(chloromethyl)-N-ethylcarbamoyl chloride?
The canonical SMILES for N-(chloromethyl)-N-ethylcarbamoyl chloride is CCN(CCl)C(=O)Cl.
What is the InChIKey of N-(chloromethyl)-N-ethylcarbamoyl chloride?
The InChIKey is NYHTWFZRTZQTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2NO/c1-2-7(3-5)4(6)8/h2-3H2,1H3.
What are the key properties of N-(chloromethyl)-N-ethylcarbamoyl chloride?
N-(chloromethyl)-N-ethylcarbamoyl chloride has a molecular weight of 156.01 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N-ethylcarbamoyl chloride is sourced from PubChem (CID 11412508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).