(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid

C16H11NO3 — CID 54580049

IUPAC(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid
SMILESO=C(O)/C1=C/C#Cc2ccccc2C#CCCNC1=O
InChIInChI=1S/C16H11NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,10H,4,11H2,(H,17,18)(H,19,20)/b14-10+
InChIKeyVPLVSGCCASJQPC-GXDHUFHOSA-N
MW265.27 g/mol
LogP0.92
Rot. Bonds1

About (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid

(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid (PubChem CID 54580049) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid.

Molecular Properties

Compound Name(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid
PubChem CID54580049
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid
SMILESO=C(O)/C1=C/C#Cc2ccccc2C#CCCNC1=O
InChIInChI=1S/C16H11NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,10H,4,11H2,(H,17,18)(H,19,20)/b14-10+
InChIKeyVPLVSGCCASJQPC-GXDHUFHOSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid?
The IUPAC name of (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid (CID 54580049) is (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid.
What is the SMILES notation for (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid?
The canonical SMILES for (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid is O=C(O)/C1=C/C#Cc2ccccc2C#CCCNC1=O.
What is the InChIKey of (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid?
The InChIKey is VPLVSGCCASJQPC-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,10H,4,11H2,(H,17,18)(H,19,20)/b14-10+.
What are the key properties of (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid?
(8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-2,10-diyne-8-carboxylic acid is sourced from PubChem (CID 54580049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).