N,N-dihexylcarbamoyl chloride

C13H26ClNO — CID 15644922

IUPACN,N-dihexylcarbamoyl chloride
SMILESCCCCCCN(CCCCCC)C(=O)Cl
InChIInChI=1S/C13H26ClNO/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyKPJAGBYVSJPISB-UHFFFAOYSA-N
MW247.81 g/mol
LogP4.81
Rot. Bonds10

About N,N-dihexylcarbamoyl chloride

N,N-dihexylcarbamoyl chloride (PubChem CID 15644922) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is N,N-dihexylcarbamoyl chloride.

Molecular Properties

Compound NameN,N-dihexylcarbamoyl chloride
PubChem CID15644922
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC NameN,N-dihexylcarbamoyl chloride
SMILESCCCCCCN(CCCCCC)C(=O)Cl
InChIInChI=1S/C13H26ClNO/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyKPJAGBYVSJPISB-UHFFFAOYSA-N
XLogP4.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexylcarbamoyl chloride?
The IUPAC name of N,N-dihexylcarbamoyl chloride (CID 15644922) is N,N-dihexylcarbamoyl chloride.
What is the SMILES notation for N,N-dihexylcarbamoyl chloride?
The canonical SMILES for N,N-dihexylcarbamoyl chloride is CCCCCCN(CCCCCC)C(=O)Cl.
What is the InChIKey of N,N-dihexylcarbamoyl chloride?
The InChIKey is KPJAGBYVSJPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of N,N-dihexylcarbamoyl chloride?
N,N-dihexylcarbamoyl chloride has a molecular weight of 247.81 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexylcarbamoyl chloride is sourced from PubChem (CID 15644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).