N-pentyl-N-propylcarbamoyl chloride

C9H18ClNO — CID 54493124

IUPACN-pentyl-N-propylcarbamoyl chloride
SMILESCCCCCN(CCC)C(=O)Cl
InChIInChI=1S/C9H18ClNO/c1-3-5-6-8-11(7-4-2)9(10)12/h3-8H2,1-2H3
InChIKeyXXELACSBDKRFCH-UHFFFAOYSA-N
MW191.70 g/mol
LogP3.25
Rot. Bonds6

About N-pentyl-N-propylcarbamoyl chloride

N-pentyl-N-propylcarbamoyl chloride (PubChem CID 54493124) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-pentyl-N-propylcarbamoyl chloride.

Molecular Properties

Compound NameN-pentyl-N-propylcarbamoyl chloride
PubChem CID54493124
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-pentyl-N-propylcarbamoyl chloride
SMILESCCCCCN(CCC)C(=O)Cl
InChIInChI=1S/C9H18ClNO/c1-3-5-6-8-11(7-4-2)9(10)12/h3-8H2,1-2H3
InChIKeyXXELACSBDKRFCH-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 53.25
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-pentyl-N-propylcarbamoyl chloride?
The IUPAC name of N-pentyl-N-propylcarbamoyl chloride (CID 54493124) is N-pentyl-N-propylcarbamoyl chloride.
What is the SMILES notation for N-pentyl-N-propylcarbamoyl chloride?
The canonical SMILES for N-pentyl-N-propylcarbamoyl chloride is CCCCCN(CCC)C(=O)Cl.
What is the InChIKey of N-pentyl-N-propylcarbamoyl chloride?
The InChIKey is XXELACSBDKRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-5-6-8-11(7-4-2)9(10)12/h3-8H2,1-2H3.
What are the key properties of N-pentyl-N-propylcarbamoyl chloride?
N-pentyl-N-propylcarbamoyl chloride has a molecular weight of 191.70 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-N-propylcarbamoyl chloride is sourced from PubChem (CID 54493124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).