3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

C6H7N5O3 — CID 46863937

IUPAC3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESCN1N=NC2C(C(=O)O)N=CN2C1=O
InChIInChI=1S/C6H7N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2-4H,1H3,(H,12,13)
InChIKeyJCPDJJKTOIHNKS-UHFFFAOYSA-N
MW197.15 g/mol
LogP-0.46
Rot. Bonds1

About 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (PubChem CID 46863937) has the molecular formula C6H7N5O3 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
PubChem CID46863937
Molecular FormulaC6H7N5O3
Molecular Weight197.15 g/mol
Exact Mass197.05
IUPAC Name3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESCN1N=NC2C(C(=O)O)N=CN2C1=O
InChIInChI=1S/C6H7N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2-4H,1H3,(H,12,13)
InChIKeyJCPDJJKTOIHNKS-UHFFFAOYSA-N
XLogP-0.46
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (CID 46863937) is 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is CN1N=NC2C(C(=O)O)N=CN2C1=O.
What is the InChIKey of 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The InChIKey is JCPDJJKTOIHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2-4H,1H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid has a molecular weight of 197.15 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-8,8a-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is sourced from PubChem (CID 46863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).