7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C17H16BrNO — CID 53494934

IUPAC7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIInChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2
InChIKeyXFZZDIHCNHYESF-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.50
Rot. Bonds1

About 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 53494934) has the molecular formula C17H16BrNO and a molecular weight of 330.22 g/mol. Its IUPAC name is 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID53494934
Molecular FormulaC17H16BrNO
Molecular Weight330.22 g/mol
Exact Mass329.04
IUPAC Name7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIInChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2
InChIKeyXFZZDIHCNHYESF-UHFFFAOYSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 53494934) is 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O.
What is the InChIKey of 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is XFZZDIHCNHYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2.
What are the key properties of 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 330.22 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 53494934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).