1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate

C7H15N3O4 — CID 71401935

IUPAC1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate
SMILESCC(O)C[NH+]1C=CN(C)C1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H14N2O.NO3/c1-7(10)5-9-4-3-8(2)6-9;2-1(3)4/h3-4,7,10H,5-6H2,1-2H3;/q;-1/p+1
InChIKeyZWUDECVWBISACM-UHFFFAOYSA-O
MW205.21 g/mol
LogP-1.61
Rot. Bonds2

About 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate

1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate (PubChem CID 71401935) has the molecular formula C7H15N3O4 and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate.

Molecular Properties

Compound Name1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate
PubChem CID71401935
Molecular FormulaC7H15N3O4
Molecular Weight205.21 g/mol
Exact Mass205.11
IUPAC Name1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate
SMILESCC(O)C[NH+]1C=CN(C)C1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H14N2O.NO3/c1-7(10)5-9-4-3-8(2)6-9;2-1(3)4/h3-4,7,10H,5-6H2,1-2H3;/q;-1/p+1
InChIKeyZWUDECVWBISACM-UHFFFAOYSA-O
XLogP-1.61
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate?
The IUPAC name of 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate (CID 71401935) is 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate.
What is the SMILES notation for 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate?
The canonical SMILES for 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate is CC(O)C[NH+]1C=CN(C)C1.O=[N+]([O-])[O-].
What is the InChIKey of 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate?
The InChIKey is ZWUDECVWBISACM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14N2O.NO3/c1-7(10)5-9-4-3-8(2)6-9;2-1(3)4/h3-4,7,10H,5-6H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate?
1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate has a molecular weight of 205.21 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)propan-2-ol nitrate is sourced from PubChem (CID 71401935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).