2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid

C15H14N2O3 — CID 117428851

IUPAC2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C15H14N2O3/c18-13(15(19)20)10-3-1-2-9-11-8-4-6-17(7-5-8)14(11)16-12(9)10/h1-3,8,16H,4-7H2,(H,19,20)
InChIKeyWZKDUFLRVMPVFD-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.13
Rot. Bonds2

About 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid

2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid (PubChem CID 117428851) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid
PubChem CID117428851
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C15H14N2O3/c18-13(15(19)20)10-3-1-2-9-11-8-4-6-17(7-5-8)14(11)16-12(9)10/h1-3,8,16H,4-7H2,(H,19,20)
InChIKeyWZKDUFLRVMPVFD-UHFFFAOYSA-N
XLogP2.13
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid?
The IUPAC name of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid (CID 117428851) is 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cccc2c3c([nH]c12)N1CCC3CC1.
What is the InChIKey of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid?
The InChIKey is WZKDUFLRVMPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-13(15(19)20)10-3-1-2-9-11-8-4-6-17(7-5-8)14(11)16-12(9)10/h1-3,8,16H,4-7H2,(H,19,20).
What are the key properties of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid?
2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid has a molecular weight of 270.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-2-oxoacetic acid is sourced from PubChem (CID 117428851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).