2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one

C16H17NO — CID 3964479

IUPAC2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one
SMILESCC1=NC(C)(C)CC12C=CC(=O)c1ccccc12
InChIInChI=1S/C16H17NO/c1-11-16(10-15(2,3)17-11)9-8-14(18)12-6-4-5-7-13(12)16/h4-9H,10H2,1-3H3
InChIKeyBKVKFSRJXJXPPO-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.32
Rot. Bonds

About 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one

2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one (PubChem CID 3964479) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one.

Molecular Properties

Compound Name2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one
PubChem CID3964479
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one
SMILESCC1=NC(C)(C)CC12C=CC(=O)c1ccccc12
InChIInChI=1S/C16H17NO/c1-11-16(10-15(2,3)17-11)9-8-14(18)12-6-4-5-7-13(12)16/h4-9H,10H2,1-3H3
InChIKeyBKVKFSRJXJXPPO-UHFFFAOYSA-N
XLogP3.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one?
The IUPAC name of 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one (CID 3964479) is 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one.
What is the SMILES notation for 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one?
The canonical SMILES for 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one is CC1=NC(C)(C)CC12C=CC(=O)c1ccccc12.
What is the InChIKey of 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one?
The InChIKey is BKVKFSRJXJXPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-11-16(10-15(2,3)17-11)9-8-14(18)12-6-4-5-7-13(12)16/h4-9H,10H2,1-3H3.
What are the key properties of 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one?
2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one has a molecular weight of 239.32 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylspiro[3H-pyrrole-4,4'-naphthalene]-1'-one is sourced from PubChem (CID 3964479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).