9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

C18H12N2O2 — CID 54167444

IUPAC9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESCC(=[N+]=[N-])C(=O)c1cc2ccccc2c(=O)c2ccccc12
InChIInChI=1S/C18H12N2O2/c1-11(20-19)17(21)16-10-12-6-2-3-7-13(12)18(22)15-9-5-4-8-14(15)16/h2-10H,1H3
InChIKeyOSQPLMHXCLLYOZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.23
Rot. Bonds2

About 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (PubChem CID 54167444) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
PubChem CID54167444
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESCC(=[N+]=[N-])C(=O)c1cc2ccccc2c(=O)c2ccccc12
InChIInChI=1S/C18H12N2O2/c1-11(20-19)17(21)16-10-12-6-2-3-7-13(12)18(22)15-9-5-4-8-14(15)16/h2-10H,1H3
InChIKeyOSQPLMHXCLLYOZ-UHFFFAOYSA-N
XLogP3.23
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The IUPAC name of 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (CID 54167444) is 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.
What is the SMILES notation for 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The canonical SMILES for 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is CC(=[N+]=[N-])C(=O)c1cc2ccccc2c(=O)c2ccccc12.
What is the InChIKey of 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The InChIKey is OSQPLMHXCLLYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c1-11(20-19)17(21)16-10-12-6-2-3-7-13(12)18(22)15-9-5-4-8-14(15)16/h2-10H,1H3.
What are the key properties of 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one has a molecular weight of 288.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-diazopropanoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is sourced from PubChem (CID 54167444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).