2-chloro-1-azabicyclo[2.2.1]heptan-3-one

C6H8ClNO — CID 139605290

IUPAC2-chloro-1-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CCN(C2)C1Cl
InChIInChI=1S/C6H8ClNO/c7-6-5(9)4-1-2-8(6)3-4/h4,6H,1-3H2
InChIKeyKSGQWXMVQHQUKB-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.46
Rot. Bonds

About 2-chloro-1-azabicyclo[2.2.1]heptan-3-one

2-chloro-1-azabicyclo[2.2.1]heptan-3-one (PubChem CID 139605290) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 2-chloro-1-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-chloro-1-azabicyclo[2.2.1]heptan-3-one
PubChem CID139605290
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name2-chloro-1-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CCN(C2)C1Cl
InChIInChI=1S/C6H8ClNO/c7-6-5(9)4-1-2-8(6)3-4/h4,6H,1-3H2
InChIKeyKSGQWXMVQHQUKB-UHFFFAOYSA-N
XLogP0.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-chloro-1-azabicyclo[2.2.1]heptan-3-one (CID 139605290) is 2-chloro-1-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-chloro-1-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-chloro-1-azabicyclo[2.2.1]heptan-3-one is O=C1C2CCN(C2)C1Cl.
What is the InChIKey of 2-chloro-1-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KSGQWXMVQHQUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-6-5(9)4-1-2-8(6)3-4/h4,6H,1-3H2.
What are the key properties of 2-chloro-1-azabicyclo[2.2.1]heptan-3-one?
2-chloro-1-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 145.59 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 139605290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).