4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one

C6H6ClNO — CID 175222359

IUPAC4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1CC2C(Cl)C=CN12
InChIInChI=1S/C6H6ClNO/c7-4-1-2-8-5(4)3-6(8)9/h1-2,4-5H,3H2
InChIKeyYISVXWJARJYLQI-UHFFFAOYSA-N
MW143.57 g/mol
LogP0.72
Rot. Bonds

About 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one

4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 175222359) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID175222359
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1CC2C(Cl)C=CN12
InChIInChI=1S/C6H6ClNO/c7-4-1-2-8-5(4)3-6(8)9/h1-2,4-5H,3H2
InChIKeyYISVXWJARJYLQI-UHFFFAOYSA-N
XLogP0.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 151918156
(5S)-4-(aminomethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 155748910
7-oxo-1-azabicyclo[3.2.0]hept-2-ene-4-carboxamide
CID 175197598
(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 154422941
(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 139916035
(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 155749033
1-azabicyclo[3.2.0]hept-2-en-7-one
CID 161141811
(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxamide
CID 139788316
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
CID 172790192
CID 172790192
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 175222359) is 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1CC2C(Cl)C=CN12.
What is the InChIKey of 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is YISVXWJARJYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO/c7-4-1-2-8-5(4)3-6(8)9/h1-2,4-5H,3H2.
What are the key properties of 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one?
4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 143.57 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 175222359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).