N-(3-chloropropyl)carbamoyl chloride

C4H7Cl2NO — CID 55298506

IUPACN-(3-chloropropyl)carbamoyl chloride
SMILESO=C(Cl)NCCCCl
InChIInChI=1S/C4H7Cl2NO/c5-2-1-3-7-4(6)8/h1-3H2,(H,7,8)
InChIKeyPNAIZIHIXBSVLY-UHFFFAOYSA-N
MW156.01 g/mol
LogP1.56
Rot. Bonds3

About N-(3-chloropropyl)carbamoyl chloride

N-(3-chloropropyl)carbamoyl chloride (PubChem CID 55298506) has the molecular formula C4H7Cl2NO and a molecular weight of 156.01 g/mol. Its IUPAC name is N-(3-chloropropyl)carbamoyl chloride.

Molecular Properties

Compound NameN-(3-chloropropyl)carbamoyl chloride
PubChem CID55298506
Molecular FormulaC4H7Cl2NO
Molecular Weight156.01 g/mol
Exact Mass154.99
IUPAC NameN-(3-chloropropyl)carbamoyl chloride
SMILESO=C(Cl)NCCCCl
InChIInChI=1S/C4H7Cl2NO/c5-2-1-3-7-4(6)8/h1-3H2,(H,7,8)
InChIKeyPNAIZIHIXBSVLY-UHFFFAOYSA-N
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.01
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-chloropropyl)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-(3-chloropropyl)carbamoyl chloride?
The IUPAC name of N-(3-chloropropyl)carbamoyl chloride (CID 55298506) is N-(3-chloropropyl)carbamoyl chloride.
What is the SMILES notation for N-(3-chloropropyl)carbamoyl chloride?
The canonical SMILES for N-(3-chloropropyl)carbamoyl chloride is O=C(Cl)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)carbamoyl chloride?
The InChIKey is PNAIZIHIXBSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2NO/c5-2-1-3-7-4(6)8/h1-3H2,(H,7,8).
What are the key properties of N-(3-chloropropyl)carbamoyl chloride?
N-(3-chloropropyl)carbamoyl chloride has a molecular weight of 156.01 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)carbamoyl chloride is sourced from PubChem (CID 55298506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).