6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one

C19H17N3O3 — CID 10947649

IUPAC6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILES[N-]=[N+]=NC1(C(O)C(=O)c2ccccc2)CCCc2ccccc2C1=O
InChIInChI=1S/C19H17N3O3/c20-22-21-19(18(25)16(23)14-8-2-1-3-9-14)12-6-10-13-7-4-5-11-15(13)17(19)24/h1-5,7-9,11,18,25H,6,10,12H2
InChIKeyFNKBVWWGOJHCFW-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.50
Rot. Bonds4

About 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one

6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 10947649) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID10947649
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILES[N-]=[N+]=NC1(C(O)C(=O)c2ccccc2)CCCc2ccccc2C1=O
InChIInChI=1S/C19H17N3O3/c20-22-21-19(18(25)16(23)14-8-2-1-3-9-14)12-6-10-13-7-4-5-11-15(13)17(19)24/h1-5,7-9,11,18,25H,6,10,12H2
InChIKeyFNKBVWWGOJHCFW-UHFFFAOYSA-N
XLogP3.50
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 10947649) is 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one is [N-]=[N+]=NC1(C(O)C(=O)c2ccccc2)CCCc2ccccc2C1=O.
What is the InChIKey of 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is FNKBVWWGOJHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-22-21-19(18(25)16(23)14-8-2-1-3-9-14)12-6-10-13-7-4-5-11-15(13)17(19)24/h1-5,7-9,11,18,25H,6,10,12H2.
What are the key properties of 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 335.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 10947649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).