propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate

C8H14ClNO2 — CID 79006107

IUPACpropan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate
SMILESCC(C)OC(=O)NC/C=C/CCl
InChIInChI=1S/C8H14ClNO2/c1-7(2)12-8(11)10-6-4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyGBBQGPUCVFOYBW-ONEGZZNKSA-N
MW191.66 g/mol
LogP1.92
Rot. Bonds4

About propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate

propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate (PubChem CID 79006107) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate
PubChem CID79006107
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namepropan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate
SMILESCC(C)OC(=O)NC/C=C/CCl
InChIInChI=1S/C8H14ClNO2/c1-7(2)12-8(11)10-6-4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyGBBQGPUCVFOYBW-ONEGZZNKSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate?
The IUPAC name of propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate (CID 79006107) is propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate?
The canonical SMILES for propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate is CC(C)OC(=O)NC/C=C/CCl.
What is the InChIKey of propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate?
The InChIKey is GBBQGPUCVFOYBW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-7(2)12-8(11)10-6-4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate?
propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate has a molecular weight of 191.66 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(E)-4-chlorobut-2-enyl]carbamate is sourced from PubChem (CID 79006107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).