5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C15H13NO — CID 22337735

IUPAC5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1ccc2c(c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C15H13NO/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-4,7-9H,5-6,16H2
InChIKeyNSIJARBYELKLCB-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.60
Rot. Bonds

About 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 22337735) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID22337735
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1ccc2c(c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C15H13NO/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-4,7-9H,5-6,16H2
InChIKeyNSIJARBYELKLCB-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 22337735) is 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is Nc1ccc2c(c1)C(=O)c1ccccc1CC2.
What is the InChIKey of 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is NSIJARBYELKLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-4,7-9H,5-6,16H2.
What are the key properties of 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 223.28 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 22337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).