propyl N-(2-chloroacetyl)carbamate

C6H10ClNO3 — CID 57133881

IUPACpropyl N-(2-chloroacetyl)carbamate
SMILESCCCOC(=O)NC(=O)CCl
InChIInChI=1S/C6H10ClNO3/c1-2-3-11-6(10)8-5(9)4-7/h2-4H2,1H3,(H,8,9,10)
InChIKeyPLUFUQWYWZOOFQ-UHFFFAOYSA-N
MW179.60 g/mol
LogP0.89
Rot. Bonds3

About propyl N-(2-chloroacetyl)carbamate

propyl N-(2-chloroacetyl)carbamate (PubChem CID 57133881) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is propyl N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Namepropyl N-(2-chloroacetyl)carbamate
PubChem CID57133881
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Namepropyl N-(2-chloroacetyl)carbamate
SMILESCCCOC(=O)NC(=O)CCl
InChIInChI=1S/C6H10ClNO3/c1-2-3-11-6(10)8-5(9)4-7/h2-4H2,1H3,(H,8,9,10)
InChIKeyPLUFUQWYWZOOFQ-UHFFFAOYSA-N
XLogP0.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane;propyl N-hydroxycarbamate
CID 174767978
ethane;propyl N-methylcarbamate
CID 142560404
3-(propoxycarbonylamino)propylcarbamic acid
CID 139823184
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
propyl N-(dihydroxymethyl)carbamate
CID 174469306
chloromethyl propyl carbonate
CID 22595330
propyl N-iodosulfonylcarbamate
CID 89299512
propyl N-(methoxymethyl)carbamate
CID 142704391
butoxycarbonylcarbamic acid
CID 22136826
2-chloro-N-[ethyl(methyl)carbamoyl]acetamide
CID 43243232
N-[butyl(methyl)carbamoyl]-2-chloroacetamide
CID 43114794

Frequently Asked Questions

What is the IUPAC name of propyl N-(2-chloroacetyl)carbamate?
The IUPAC name of propyl N-(2-chloroacetyl)carbamate (CID 57133881) is propyl N-(2-chloroacetyl)carbamate.
What is the SMILES notation for propyl N-(2-chloroacetyl)carbamate?
The canonical SMILES for propyl N-(2-chloroacetyl)carbamate is CCCOC(=O)NC(=O)CCl.
What is the InChIKey of propyl N-(2-chloroacetyl)carbamate?
The InChIKey is PLUFUQWYWZOOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-2-3-11-6(10)8-5(9)4-7/h2-4H2,1H3,(H,8,9,10).
What are the key properties of propyl N-(2-chloroacetyl)carbamate?
propyl N-(2-chloroacetyl)carbamate has a molecular weight of 179.60 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 57133881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).