4-chlorobutyl N-propylcarbamate

C8H16ClNO2 — CID 112683022

IUPAC4-chlorobutyl N-propylcarbamate
SMILESCCCNC(=O)OCCCCCl
InChIInChI=1S/C8H16ClNO2/c1-2-6-10-8(11)12-7-4-3-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyJMGBAUWPOLHGFC-UHFFFAOYSA-N
MW193.67 g/mol
LogP2.14
Rot. Bonds6

About 4-chlorobutyl N-propylcarbamate

4-chlorobutyl N-propylcarbamate (PubChem CID 112683022) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 4-chlorobutyl N-propylcarbamate.

Molecular Properties

Compound Name4-chlorobutyl N-propylcarbamate
PubChem CID112683022
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name4-chlorobutyl N-propylcarbamate
SMILESCCCNC(=O)OCCCCCl
InChIInChI=1S/C8H16ClNO2/c1-2-6-10-8(11)12-7-4-3-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyJMGBAUWPOLHGFC-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl N-propylcarbamate?
The IUPAC name of 4-chlorobutyl N-propylcarbamate (CID 112683022) is 4-chlorobutyl N-propylcarbamate.
What is the SMILES notation for 4-chlorobutyl N-propylcarbamate?
The canonical SMILES for 4-chlorobutyl N-propylcarbamate is CCCNC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl N-propylcarbamate?
The InChIKey is JMGBAUWPOLHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-2-6-10-8(11)12-7-4-3-5-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 4-chlorobutyl N-propylcarbamate?
4-chlorobutyl N-propylcarbamate has a molecular weight of 193.67 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl N-propylcarbamate is sourced from PubChem (CID 112683022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).