butyl(methyl)azanium nitrate

C5H14N2O3 — CID 134897425

IUPACbutyl(methyl)azanium nitrate
SMILESCCCC[NH2+]C.O=[N+]([O-])[O-]
InChIInChI=1S/C5H13N.NO3/c1-3-4-5-6-2;2-1(3)4/h6H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyCZKIXXLHDAIARU-UHFFFAOYSA-O
MW150.18 g/mol
LogP-0.26
Rot. Bonds3

About butyl(methyl)azanium nitrate

butyl(methyl)azanium nitrate (PubChem CID 134897425) has the molecular formula C5H14N2O3 and a molecular weight of 150.18 g/mol. Its IUPAC name is butyl(methyl)azanium nitrate.

Molecular Properties

Compound Namebutyl(methyl)azanium nitrate
PubChem CID134897425
Molecular FormulaC5H14N2O3
Molecular Weight150.18 g/mol
Exact Mass150.10
IUPAC Namebutyl(methyl)azanium nitrate
SMILESCCCC[NH2+]C.O=[N+]([O-])[O-]
InChIInChI=1S/C5H13N.NO3/c1-3-4-5-6-2;2-1(3)4/h6H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyCZKIXXLHDAIARU-UHFFFAOYSA-O
XLogP-0.26
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dodecyl(methyl)azanium nitrate
CID 161374202
butyl(methyl)azanium;hydrogen sulfate
CID 156631435
methyl(tridecyl)azanium sulfate
CID 138754430
aluminum;butan-1-ol;trinitrate
CID 174555248
methyl(tridecyl)azanium;pentanoate
CID 87857166
tetra(undecyl)azanium nitrate
CID 21396879
dimethyl-di(tetradecyl)azanium nitrate
CID 138754437
dihexadecyl(dipropyl)azanium nitrate
CID 21414138
1-nitrotriacontane
CID 154217337
N-amino-N-pentylnitramide
CID 87240827
ethyl-dimethyl-octadecylazanium nitrate
CID 172736474
6-(methylazaniumyl)hexan-1-olate
CID 101435332

Frequently Asked Questions

What is the IUPAC name of butyl(methyl)azanium nitrate?
The IUPAC name of butyl(methyl)azanium nitrate (CID 134897425) is butyl(methyl)azanium nitrate.
What is the SMILES notation for butyl(methyl)azanium nitrate?
The canonical SMILES for butyl(methyl)azanium nitrate is CCCC[NH2+]C.O=[N+]([O-])[O-].
What is the InChIKey of butyl(methyl)azanium nitrate?
The InChIKey is CZKIXXLHDAIARU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13N.NO3/c1-3-4-5-6-2;2-1(3)4/h6H,3-5H2,1-2H3;/q;-1/p+1.
What are the key properties of butyl(methyl)azanium nitrate?
butyl(methyl)azanium nitrate has a molecular weight of 150.18 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(methyl)azanium nitrate is sourced from PubChem (CID 134897425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).