(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C15H16ClNO — CID 119054547

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C15H16ClNO/c1-17-12-6-7-14(17)13(15(18)9-12)8-10-2-4-11(16)5-3-10/h2-5,8,12,14H,6-7,9H2,1H3/b13-8-
InChIKeyNBOJRGSHMHMSNV-JYRVWZFOSA-N
MW261.75 g/mol
LogP3.16
Rot. Bonds1

About (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 119054547) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID119054547
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C15H16ClNO/c1-17-12-6-7-14(17)13(15(18)9-12)8-10-2-4-11(16)5-3-10/h2-5,8,12,14H,6-7,9H2,1H3/b13-8-
InChIKeyNBOJRGSHMHMSNV-JYRVWZFOSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 119054547) is (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C/c1ccc(Cl)cc1)C(=O)C2.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NBOJRGSHMHMSNV-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-17-12-6-7-14(17)13(15(18)9-12)8-10-2-4-11(16)5-3-10/h2-5,8,12,14H,6-7,9H2,1H3/b13-8-.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 261.75 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 119054547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).