4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

C5H3N5O3 — CID 137244865

IUPAC4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESO=C(O)c1ncn2c(=O)[nH]nnc12
InChIInChI=1S/C5H3N5O3/c11-4(12)2-3-7-9-8-5(13)10(3)1-6-2/h1H,(H,11,12)(H,7,8,13)
InChIKeyZXRXDFNXHDZMAB-UHFFFAOYSA-N
MW181.11 g/mol
LogP-1.49
Rot. Bonds1

About 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (PubChem CID 137244865) has the molecular formula C5H3N5O3 and a molecular weight of 181.11 g/mol. Its IUPAC name is 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
PubChem CID137244865
Molecular FormulaC5H3N5O3
Molecular Weight181.11 g/mol
Exact Mass181.02
IUPAC Name4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESO=C(O)c1ncn2c(=O)[nH]nnc12
InChIInChI=1S/C5H3N5O3/c11-4(12)2-3-7-9-8-5(13)10(3)1-6-2/h1H,(H,11,12)(H,7,8,13)
InChIKeyZXRXDFNXHDZMAB-UHFFFAOYSA-N
XLogP-1.49
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The IUPAC name of 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (CID 137244865) is 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.
What is the SMILES notation for 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The canonical SMILES for 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is O=C(O)c1ncn2c(=O)[nH]nnc12.
What is the InChIKey of 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The InChIKey is ZXRXDFNXHDZMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O3/c11-4(12)2-3-7-9-8-5(13)10(3)1-6-2/h1H,(H,11,12)(H,7,8,13).
What are the key properties of 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid has a molecular weight of 181.11 g/mol, XLogP of -1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is sourced from PubChem (CID 137244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).