12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid

C10H9N3O4 — CID 96595994

IUPAC12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid
SMILESCCc1noc2c1-c1onc(C(=O)O)c1NC2
InChIInChI=1S/C10H9N3O4/c1-2-4-6-5(16-12-4)3-11-7-8(10(14)15)13-17-9(6)7/h11H,2-3H2,1H3,(H,14,15)
InChIKeyWNOHJFPWKXSFPL-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.52
Rot. Bonds2

About 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid

12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid (PubChem CID 96595994) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid
PubChem CID96595994
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid
SMILESCCc1noc2c1-c1onc(C(=O)O)c1NC2
InChIInChI=1S/C10H9N3O4/c1-2-4-6-5(16-12-4)3-11-7-8(10(14)15)13-17-9(6)7/h11H,2-3H2,1H3,(H,14,15)
InChIKeyWNOHJFPWKXSFPL-UHFFFAOYSA-N
XLogP1.52
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid?
The IUPAC name of 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid (CID 96595994) is 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid.
What is the SMILES notation for 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid?
The canonical SMILES for 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid is CCc1noc2c1-c1onc(C(=O)O)c1NC2.
What is the InChIKey of 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid?
The InChIKey is WNOHJFPWKXSFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-2-4-6-5(16-12-4)3-11-7-8(10(14)15)13-17-9(6)7/h11H,2-3H2,1H3,(H,14,15).
What are the key properties of 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid?
12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid has a molecular weight of 235.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-3,10-dioxa-4,7,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 96595994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).