Mitozolomide

C7H7ClN6O2 — CID 71766

IUPAC3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)N
InChIInChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
InChIKeyQXYYYPFGTSJXNS-UHFFFAOYSA-N
MW242.62 g/mol
LogP-0.50
Rot. Bonds3

About Mitozolomide

Mitozolomide (PubChem CID 71766) has the molecular formula C7H7ClN6O2 and a molecular weight of 242.62 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound NameMitozolomide
PubChem CID71766
Molecular FormulaC7H7ClN6O2
Molecular Weight242.62 g/mol
Exact Mass242.03
IUPAC Name3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)N
InChIInChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
InChIKeyQXYYYPFGTSJXNS-UHFFFAOYSA-N
XLogP-0.50
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity348

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Temozolomide
CID 5394
7-(2-Chloroethyl)theophylline
CID 1882
4-Oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 42628840
N-tert-butyl-3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 44278761
7-(beta-Chloroethyl)guanine
CID 135499472
4-Oxo-3-(2,2,2-trifluoro-ethyl)-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide
CID 10491686
4-oxo-3H,4H-imidazo(4,3-d)(1,2,3,5)tetrazine-8-carboxamide
CID 136162606
Temozolomide-d3
CID 10488155
Methyl 2-[[3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl]amino]propanoate
CID 44367477
1-(2-chloroethyl)-7H-purin-6-one
CID 349853
7-[2-Chloroethyl]-8-chloroguanine
CID 135783866
Ethazolastone
CID 126798

Frequently Asked Questions

What is the IUPAC name of Mitozolomide?
The IUPAC name of Mitozolomide (CID 71766) is 3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for Mitozolomide?
The canonical SMILES for Mitozolomide is C1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)N.
What is the InChIKey of Mitozolomide?
The InChIKey is QXYYYPFGTSJXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15).
What are the key properties of Mitozolomide?
Mitozolomide has a molecular weight of 242.62 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Mitozolomide is sourced from PubChem (CID 71766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).