12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid

C11H6N4O4 — CID 59696705

IUPAC12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid
SMILESO=C(O)c1cc2cc3c(cc2n2nnnc12)OCO3
InChIInChI=1S/C11H6N4O4/c16-11(17)6-1-5-2-8-9(19-4-18-8)3-7(5)15-10(6)12-13-14-15/h1-3H,4H2,(H,16,17)
InChIKeyDFPCUCOUKMQAFF-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.70
Rot. Bonds1

About 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid

12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid (PubChem CID 59696705) has the molecular formula C11H6N4O4 and a molecular weight of 258.19 g/mol. Its IUPAC name is 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid.

Molecular Properties

Compound Name12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid
PubChem CID59696705
Molecular FormulaC11H6N4O4
Molecular Weight258.19 g/mol
Exact Mass258.04
IUPAC Name12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid
SMILESO=C(O)c1cc2cc3c(cc2n2nnnc12)OCO3
InChIInChI=1S/C11H6N4O4/c16-11(17)6-1-5-2-8-9(19-4-18-8)3-7(5)15-10(6)12-13-14-15/h1-3H,4H2,(H,16,17)
InChIKeyDFPCUCOUKMQAFF-UHFFFAOYSA-N
XLogP0.70
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid?
The IUPAC name of 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid (CID 59696705) is 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid.
What is the SMILES notation for 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid?
The canonical SMILES for 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid is O=C(O)c1cc2cc3c(cc2n2nnnc12)OCO3.
What is the InChIKey of 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid?
The InChIKey is DFPCUCOUKMQAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4/c16-11(17)6-1-5-2-8-9(19-4-18-8)3-7(5)15-10(6)12-13-14-15/h1-3H,4H2,(H,16,17).
What are the key properties of 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid?
12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid has a molecular weight of 258.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxa-2,3,4,5-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carboxylic acid is sourced from PubChem (CID 59696705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).