[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone

C16H19NO — CID 10977597

IUPAC[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone
SMILESC=C1CC[C@H]2CCC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C16H19NO/c1-12-10-11-14-8-5-9-15(12)17(14)16(18)13-6-3-2-4-7-13/h2-4,6-7,14-15H,1,5,8-11H2/t14-,15+/m1/s1
InChIKeyAGQAUGAWNHSJPI-CABCVRRESA-N
MW241.33 g/mol
LogP3.40
Rot. Bonds1

About [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone

[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone (PubChem CID 10977597) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone
PubChem CID10977597
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone
SMILESC=C1CC[C@H]2CCC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C16H19NO/c1-12-10-11-14-8-5-9-15(12)17(14)16(18)13-6-3-2-4-7-13/h2-4,6-7,14-15H,1,5,8-11H2/t14-,15+/m1/s1
InChIKeyAGQAUGAWNHSJPI-CABCVRRESA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
CID 23453904
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
CID 10314708
phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 3058734
4-[1-benzoyl-6-(4-methoxyphenyl)piperidin-2-yl]benzaldehyde
CID 126657946
1-benzoyl-3-methylidene-5-phenylpyrrolidin-2-one
CID 101438685
9-(4-methylbenzoyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 134791897
[3-(aminomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
CID 22001682
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone?
The IUPAC name of [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone (CID 10977597) is [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone is C=C1CC[C@H]2CCC[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone?
The InChIKey is AGQAUGAWNHSJPI-CABCVRRESA-N. The full InChI is InChI=1S/C16H19NO/c1-12-10-11-14-8-5-9-15(12)17(14)16(18)13-6-3-2-4-7-13/h2-4,6-7,14-15H,1,5,8-11H2/t14-,15+/m1/s1.
What are the key properties of [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone?
[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone has a molecular weight of 241.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone is sourced from PubChem (CID 10977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).