2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate

C8H12ClN3O3 — CID 108570424

IUPAC2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate
SMILESN#CCC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C8H12ClN3O3/c9-2-6-15-8(14)12-5-4-11-7(13)1-3-10/h1-2,4-6H2,(H,11,13)(H,12,14)
InChIKeyPTOXFZGUNHHTEH-UHFFFAOYSA-N
MW233.65 g/mol
LogP-0.02
Rot. Bonds6

About 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate

2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate (PubChem CID 108570424) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate
PubChem CID108570424
Molecular FormulaC8H12ClN3O3
Molecular Weight233.65 g/mol
Exact Mass233.06
IUPAC Name2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate
SMILESN#CCC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C8H12ClN3O3/c9-2-6-15-8(14)12-5-4-11-7(13)1-3-10/h1-2,4-6H2,(H,11,13)(H,12,14)
InChIKeyPTOXFZGUNHHTEH-UHFFFAOYSA-N
XLogP-0.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate (CID 108570424) is 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate is N#CCC(=O)NCCNC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate?
The InChIKey is PTOXFZGUNHHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3/c9-2-6-15-8(14)12-5-4-11-7(13)1-3-10/h1-2,4-6H2,(H,11,13)(H,12,14).
What are the key properties of 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate?
2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate has a molecular weight of 233.65 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-[(2-cyanoacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 108570424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).