Temozolomide

C₆H₆N₆O₂ — CID 5394

About Temozolomide

Temozolomide (PubChem CID 5394) has the molecular formula C₆H₆N₆O₂ and a molecular weight of 194.15 g/mol. Its IUPAC name is 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

• Compound Name: Temozolomide
• PubChem CID: 5394
• Molecular Formula: C₆H₆N₆O₂
• Molecular Weight: 194.15 g/mol
• Exact Mass: 194.06
• IUPAC Name: 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• SMILES: Cn1nnc2c(C(N)=O)ncn2c1=O
• InChI: InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
• InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.15
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Temozolomide?

The IUPAC name of Temozolomide (CID 5394) is 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

What is the SMILES notation for Temozolomide?

The canonical SMILES for Temozolomide is Cn1nnc2c(C(N)=O)ncn2c1=O.

What is the InChIKey of Temozolomide?

The InChIKey is BPEGJWRSRHCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13).

What are the key properties of Temozolomide?

Temozolomide has a molecular weight of 194.15 g/mol, XLogP of -2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Temozolomide is sourced from PubChem (CID 5394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5394 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2589 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.