7-methyl-3H-benzimidazole-4,5-dione

C8H6N2O2 — CID 45120845

IUPAC7-methyl-3H-benzimidazole-4,5-dione
SMILESCC1=CC(=O)C(=O)c2[nH]cnc21
InChIInChI=1S/C8H6N2O2/c1-4-2-5(11)8(12)7-6(4)9-3-10-7/h2-3H,1H3,(H,9,10)
InChIKeyMKSBXTOISNOJDG-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.58
Rot. Bonds

About 7-methyl-3H-benzimidazole-4,5-dione

7-methyl-3H-benzimidazole-4,5-dione (PubChem CID 45120845) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 7-methyl-3H-benzimidazole-4,5-dione.

Molecular Properties

Compound Name7-methyl-3H-benzimidazole-4,5-dione
PubChem CID45120845
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name7-methyl-3H-benzimidazole-4,5-dione
SMILESCC1=CC(=O)C(=O)c2[nH]cnc21
InChIInChI=1S/C8H6N2O2/c1-4-2-5(11)8(12)7-6(4)9-3-10-7/h2-3H,1H3,(H,9,10)
InChIKeyMKSBXTOISNOJDG-UHFFFAOYSA-N
XLogP0.58
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-benzimidazole-4,5-dione?
The IUPAC name of 7-methyl-3H-benzimidazole-4,5-dione (CID 45120845) is 7-methyl-3H-benzimidazole-4,5-dione.
What is the SMILES notation for 7-methyl-3H-benzimidazole-4,5-dione?
The canonical SMILES for 7-methyl-3H-benzimidazole-4,5-dione is CC1=CC(=O)C(=O)c2[nH]cnc21.
What is the InChIKey of 7-methyl-3H-benzimidazole-4,5-dione?
The InChIKey is MKSBXTOISNOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-4-2-5(11)8(12)7-6(4)9-3-10-7/h2-3H,1H3,(H,9,10).
What are the key properties of 7-methyl-3H-benzimidazole-4,5-dione?
7-methyl-3H-benzimidazole-4,5-dione has a molecular weight of 162.15 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-benzimidazole-4,5-dione is sourced from PubChem (CID 45120845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).