prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate

C7H11ClN2O3 — CID 167508048

IUPACprop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)NCCl
InChIInChI=1S/C7H11ClN2O3/c1-2-3-13-7(12)9-4-6(11)10-5-8/h2H,1,3-5H2,(H,9,12)(H,10,11)
InChIKeyRMHYZPNYPNEERB-UHFFFAOYSA-N
MW206.63 g/mol
LogP0.21
Rot. Bonds5

About prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate

prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate (PubChem CID 167508048) has the molecular formula C7H11ClN2O3 and a molecular weight of 206.63 g/mol. Its IUPAC name is prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
PubChem CID167508048
Molecular FormulaC7H11ClN2O3
Molecular Weight206.63 g/mol
Exact Mass206.05
IUPAC Nameprop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)NCCl
InChIInChI=1S/C7H11ClN2O3/c1-2-3-13-7(12)9-4-6(11)10-5-8/h2H,1,3-5H2,(H,9,12)(H,10,11)
InChIKeyRMHYZPNYPNEERB-UHFFFAOYSA-N
XLogP0.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate (CID 167508048) is prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate is C=CCOC(=O)NCC(=O)NCCl.
What is the InChIKey of prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate?
The InChIKey is RMHYZPNYPNEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O3/c1-2-3-13-7(12)9-4-6(11)10-5-8/h2H,1,3-5H2,(H,9,12)(H,10,11).
What are the key properties of prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate?
prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate has a molecular weight of 206.63 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 167508048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).