3-methyl-6-nitro-1H-benzimidazol-2-one

C8H7N3O3 — CID 606305

IUPAC3-methyl-6-nitro-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKeyPXNJJNDWAPIHSS-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.77
Rot. Bonds1

About 3-methyl-6-nitro-1H-benzimidazol-2-one

3-methyl-6-nitro-1H-benzimidazol-2-one (PubChem CID 606305) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-methyl-6-nitro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-6-nitro-1H-benzimidazol-2-one
PubChem CID606305
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name3-methyl-6-nitro-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKeyPXNJJNDWAPIHSS-UHFFFAOYSA-N
XLogP0.77
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-6-nitro-1H-benzimidazol-2-one (CID 606305) is 3-methyl-6-nitro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-6-nitro-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-6-nitro-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-methyl-6-nitro-1H-benzimidazol-2-one?
The InChIKey is PXNJJNDWAPIHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12).
What are the key properties of 3-methyl-6-nitro-1H-benzimidazol-2-one?
3-methyl-6-nitro-1H-benzimidazol-2-one has a molecular weight of 193.16 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-1H-benzimidazol-2-one is sourced from PubChem (CID 606305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).