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

C17H17NO — CID 53494936

IUPAC7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIInChI=1S/C17H17NO/c18-16-10-9-13-7-4-8-14(15(13)11-17(16)19)12-5-2-1-3-6-12/h1-8,16H,9-11,18H2
InChIKeyOCPQVXLDVBEGMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.74
Rot. Bonds1

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

7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 53494936) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID53494936
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIInChI=1S/C17H17NO/c18-16-10-9-13-7-4-8-14(15(13)11-17(16)19)12-5-2-1-3-6-12/h1-8,16H,9-11,18H2
InChIKeyOCPQVXLDVBEGMQ-UHFFFAOYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 53494936) is 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is NC1CCc2cccc(-c3ccccc3)c2CC1=O.
What is the InChIKey of 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is OCPQVXLDVBEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c18-16-10-9-13-7-4-8-14(15(13)11-17(16)19)12-5-2-1-3-6-12/h1-8,16H,9-11,18H2.
What are the key properties of 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 251.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 53494936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).