2,2-dimethyl-5-nitrobenzimidazole;hydrate

C9H11N3O3 — CID 16667415

IUPAC2,2-dimethyl-5-nitrobenzimidazole;hydrate
SMILESCC1(C)N=c2ccc([N+](=O)[O-])cc2=N1.O
InChIInChI=1S/C9H9N3O2.H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;/h3-5H,1-2H3;1H2
InChIKeyFKNKWBPMSONJSO-UHFFFAOYSA-N
MW209.21 g/mol
LogP-0.24
Rot. Bonds1

About 2,2-dimethyl-5-nitrobenzimidazole;hydrate

2,2-dimethyl-5-nitrobenzimidazole;hydrate (PubChem CID 16667415) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitrobenzimidazole;hydrate.

Molecular Properties

Compound Name2,2-dimethyl-5-nitrobenzimidazole;hydrate
PubChem CID16667415
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name2,2-dimethyl-5-nitrobenzimidazole;hydrate
SMILESCC1(C)N=c2ccc([N+](=O)[O-])cc2=N1.O
InChIInChI=1S/C9H9N3O2.H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;/h3-5H,1-2H3;1H2
InChIKeyFKNKWBPMSONJSO-UHFFFAOYSA-N
XLogP-0.24
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
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 2,2-dimethyl-5-nitrobenzimidazole;hydrate?
The IUPAC name of 2,2-dimethyl-5-nitrobenzimidazole;hydrate (CID 16667415) is 2,2-dimethyl-5-nitrobenzimidazole;hydrate.
What is the SMILES notation for 2,2-dimethyl-5-nitrobenzimidazole;hydrate?
The canonical SMILES for 2,2-dimethyl-5-nitrobenzimidazole;hydrate is CC1(C)N=c2ccc([N+](=O)[O-])cc2=N1.O.
What is the InChIKey of 2,2-dimethyl-5-nitrobenzimidazole;hydrate?
The InChIKey is FKNKWBPMSONJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;/h3-5H,1-2H3;1H2.
What are the key properties of 2,2-dimethyl-5-nitrobenzimidazole;hydrate?
2,2-dimethyl-5-nitrobenzimidazole;hydrate has a molecular weight of 209.21 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitrobenzimidazole;hydrate is sourced from PubChem (CID 16667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).