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

C9H17N3O3 — CID 140673891

IUPAC1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
SMILESCCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C9H16N2.NO3/c1-3-4-5-6-9-10-7-8-11(9)2;2-1(3)4/h7-8H,3-6H2,1-2H3;/q;-1/p+1
InChIKeyHDRJZHRYRFKSAB-UHFFFAOYSA-O
MW215.25 g/mol
LogP0.73
Rot. Bonds4

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

1-methyl-2-pentyl-1H-imidazol-1-ium nitrate (PubChem CID 140673891) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
PubChem CID140673891
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
SMILESCCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C9H16N2.NO3/c1-3-4-5-6-9-10-7-8-11(9)2;2-1(3)4/h7-8H,3-6H2,1-2H3;/q;-1/p+1
InChIKeyHDRJZHRYRFKSAB-UHFFFAOYSA-O
XLogP0.73
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium hydroxide
CID 66932678
2-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 68779090
2-butyl-1-methyl-1H-imidazol-1-ium nitrate
CID 117833753
1-hexyl-1H-imidazol-1-ium nitrate
CID 118061816
2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062628
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-dipentyl-1H-imidazol-1-ium
CID 148243786
iodanium 2-hexyl-1-methyl-1H-imidazol-1-ium
CID 162258984

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate (CID 140673891) is 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate is CCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-].
What is the InChIKey of 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate?
The InChIKey is HDRJZHRYRFKSAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2.NO3/c1-3-4-5-6-9-10-7-8-11(9)2;2-1(3)4/h7-8H,3-6H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate?
1-methyl-2-pentyl-1H-imidazol-1-ium nitrate has a molecular weight of 215.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).