2-methyl-1-propyl-1H-imidazol-1-ium nitrate

C7H13N3O3 — CID 140673858

IUPAC2-methyl-1-propyl-1H-imidazol-1-ium nitrate
SMILESCCC[NH+]1C=CN=C1C.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2.NO3/c1-3-5-9-6-4-8-7(9)2;2-1(3)4/h4,6H,3,5H2,1-2H3;/q;-1/p+1
InChIKeyVFCSUHRNEYDRPC-UHFFFAOYSA-O
MW187.20 g/mol
LogP-0.05
Rot. Bonds2

About 2-methyl-1-propyl-1H-imidazol-1-ium nitrate

2-methyl-1-propyl-1H-imidazol-1-ium nitrate (PubChem CID 140673858) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-methyl-1-propyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-methyl-1-propyl-1H-imidazol-1-ium nitrate
PubChem CID140673858
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name2-methyl-1-propyl-1H-imidazol-1-ium nitrate
SMILESCCC[NH+]1C=CN=C1C.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2.NO3/c1-3-5-9-6-4-8-7(9)2;2-1(3)4/h4,6H,3,5H2,1-2H3;/q;-1/p+1
InChIKeyVFCSUHRNEYDRPC-UHFFFAOYSA-O
XLogP-0.05
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.05
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-Ethylimidazolium nitrate
CID 67119975
2-methyl-1-propyl-1H-imidazol-1-ium iodide
CID 66825902
2-methyl-1H-imidazol-1-ium nitrate
CID 89407126
2-butyl-1-methyl-1H-imidazol-1-ium nitrate
CID 117833753
1-ethyl-2,4-dimethyl-1H-imidazol-1-ium nitrate
CID 118061880
2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062902
2-ethyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673851
1-methyl-2-propyl-1H-imidazol-1-ium nitrate
CID 140673852
2-butyl-1-ethyl-1H-imidazol-1-ium nitrate
CID 140673857
1,2-diethyl-1H-imidazol-1-ium
CID 148246804
iodanium 2-methyl-1-propyl-1H-imidazol-1-ium
CID 157072004
cobalt;2-methyl-1H-imidazol-1-ium;nitrate
CID 175115451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-methyl-1-propyl-1H-imidazol-1-ium nitrate (CID 140673858) is 2-methyl-1-propyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-methyl-1-propyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-methyl-1-propyl-1H-imidazol-1-ium nitrate is CCC[NH+]1C=CN=C1C.O=[N+]([O-])[O-].
What is the InChIKey of 2-methyl-1-propyl-1H-imidazol-1-ium nitrate?
The InChIKey is VFCSUHRNEYDRPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.NO3/c1-3-5-9-6-4-8-7(9)2;2-1(3)4/h4,6H,3,5H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-methyl-1-propyl-1H-imidazol-1-ium nitrate?
2-methyl-1-propyl-1H-imidazol-1-ium nitrate has a molecular weight of 187.20 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).