5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C17H17NO — CID 15419063

IUPAC5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C(NCc2ccccc2)C2C3C=CC(C3)C12
InChIInChI=1S/C17H17NO/c19-15-9-14(18-10-11-4-2-1-3-5-11)16-12-6-7-13(8-12)17(15)16/h1-7,9,12-13,16-18H,8,10H2
InChIKeyPRIRWPCLVOJWFY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.68
Rot. Bonds3

About 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 15419063) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID15419063
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C(NCc2ccccc2)C2C3C=CC(C3)C12
InChIInChI=1S/C17H17NO/c19-15-9-14(18-10-11-4-2-1-3-5-11)16-12-6-7-13(8-12)17(15)16/h1-7,9,12-13,16-18H,8,10H2
InChIKeyPRIRWPCLVOJWFY-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 15419063) is 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C=C(NCc2ccccc2)C2C3C=CC(C3)C12.
What is the InChIKey of 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is PRIRWPCLVOJWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-15-9-14(18-10-11-4-2-1-3-5-11)16-12-6-7-13(8-12)17(15)16/h1-7,9,12-13,16-18H,8,10H2.
What are the key properties of 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 251.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 15419063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).