4,5-dimethyl-1H-imidazol-1-ium nitrate

C5H9N3O3 — CID 140673863

IUPAC4,5-dimethyl-1H-imidazol-1-ium nitrate
SMILESCC1=C(C)[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H8N2.NO3/c1-4-5(2)7-3-6-4;2-1(3)4/h3H,1-2H3,(H,6,7);/q;-1/p+1
InChIKeyAXNGBDLKPFPXCB-UHFFFAOYSA-O
MW159.15 g/mol
LogP-0.40
Rot. Bonds

About 4,5-dimethyl-1H-imidazol-1-ium nitrate

4,5-dimethyl-1H-imidazol-1-ium nitrate (PubChem CID 140673863) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is 4,5-dimethyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name4,5-dimethyl-1H-imidazol-1-ium nitrate
PubChem CID140673863
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Name4,5-dimethyl-1H-imidazol-1-ium nitrate
SMILESCC1=C(C)[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H8N2.NO3/c1-4-5(2)7-3-6-4;2-1(3)4/h3H,1-2H3,(H,6,7);/q;-1/p+1
InChIKeyAXNGBDLKPFPXCB-UHFFFAOYSA-O
XLogP-0.40
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-0.40
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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Related Compounds

1-ethyl-4-methyl-1H-imidazol-1-ium nitrate
CID 68599656
4,5-diethyl-1H-imidazol-1-ium nitrate
CID 140673890

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 4,5-dimethyl-1H-imidazol-1-ium nitrate (CID 140673863) is 4,5-dimethyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 4,5-dimethyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 4,5-dimethyl-1H-imidazol-1-ium nitrate is CC1=C(C)[NH2+]C=N1.O=[N+]([O-])[O-].
What is the InChIKey of 4,5-dimethyl-1H-imidazol-1-ium nitrate?
The InChIKey is AXNGBDLKPFPXCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2.NO3/c1-4-5(2)7-3-6-4;2-1(3)4/h3H,1-2H3,(H,6,7);/q;-1/p+1.
What are the key properties of 4,5-dimethyl-1H-imidazol-1-ium nitrate?
4,5-dimethyl-1H-imidazol-1-ium nitrate has a molecular weight of 159.15 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).