2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

C8H10ClNO — CID 130577280

IUPAC2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1C2C=CC(C2)N1CCCl
InChIInChI=1S/C8H10ClNO/c9-3-4-10-7-2-1-6(5-7)8(10)11/h1-2,6-7H,3-5H2
InChIKeySGALIEOLNCUJCT-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.01
Rot. Bonds2

About 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 130577280) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID130577280
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1C2C=CC(C2)N1CCCl
InChIInChI=1S/C8H10ClNO/c9-3-4-10-7-2-1-6(5-7)8(10)11/h1-2,6-7H,3-5H2
InChIKeySGALIEOLNCUJCT-UHFFFAOYSA-N
XLogP1.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11355578
cis-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11378591
2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 25118430
2-Butanoyl-2-azabicyclo[2.2.1]hept-5-EN-3-one
CID 22673285
3-Butyl-3-azabicyclo[2.2.1]hept-5-en-2-one
CID 129905141
2-Prop-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 75089149
2-But-2-ynyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 85945183
2-(2-Methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 102353971
2-(3-Methyl-2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 135080773
(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 135081040
(+/-)-2-Propionyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 22673281
(+)-2-Isobutyryl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 22673287

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 130577280) is 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is O=C1C2C=CC(C2)N1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is SGALIEOLNCUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c9-3-4-10-7-2-1-6(5-7)8(10)11/h1-2,6-7H,3-5H2.
What are the key properties of 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 171.63 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 130577280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).