7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one

C15H18BrNO — CID 54499303

IUPAC7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one
SMILESCN(C)C=C1CC(C)(C)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H18BrNO/c1-15(2)8-10(9-17(3)4)14(18)12-7-11(16)5-6-13(12)15/h5-7,9H,8H2,1-4H3
InChIKeyYBHRUIDFVQHJLX-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.76
Rot. Bonds1

About 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one

7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one (PubChem CID 54499303) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one.

Molecular Properties

Compound Name7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one
PubChem CID54499303
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one
SMILESCN(C)C=C1CC(C)(C)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H18BrNO/c1-15(2)8-10(9-17(3)4)14(18)12-7-11(16)5-6-13(12)15/h5-7,9H,8H2,1-4H3
InChIKeyYBHRUIDFVQHJLX-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.76
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 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one?
The IUPAC name of 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one (CID 54499303) is 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one.
What is the SMILES notation for 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one?
The canonical SMILES for 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one is CN(C)C=C1CC(C)(C)c2ccc(Br)cc2C1=O.
What is the InChIKey of 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one?
The InChIKey is YBHRUIDFVQHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-15(2)8-10(9-17(3)4)14(18)12-7-11(16)5-6-13(12)15/h5-7,9H,8H2,1-4H3.
What are the key properties of 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one?
7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one has a molecular weight of 308.22 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one is sourced from PubChem (CID 54499303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).