butylazanium nitrate

C4H12N2O3 — CID 87853465

IUPACbutylazanium nitrate
SMILESCCCC[NH3+].O=[N+]([O-])[O-]
InChIInChI=1S/C4H11N.NO3/c1-2-3-4-5;2-1(3)4/h2-5H2,1H3;/q;-1/p+1
InChIKeyPJXSVQGVZNZMTJ-UHFFFAOYSA-O
MW136.15 g/mol
LogP-0.21
Rot. Bonds2

About butylazanium nitrate

butylazanium nitrate (PubChem CID 87853465) has the molecular formula C4H12N2O3 and a molecular weight of 136.15 g/mol. Its IUPAC name is butylazanium nitrate.

Molecular Properties

Compound Namebutylazanium nitrate
PubChem CID87853465
Molecular FormulaC4H12N2O3
Molecular Weight136.15 g/mol
Exact Mass136.08
IUPAC Namebutylazanium nitrate
SMILESCCCC[NH3+].O=[N+]([O-])[O-]
InChIInChI=1S/C4H11N.NO3/c1-2-3-4-5;2-1(3)4/h2-5H2,1H3;/q;-1/p+1
InChIKeyPJXSVQGVZNZMTJ-UHFFFAOYSA-O
XLogP-0.21
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Ethylammonium nitrate
CID 193581
1-Butanamine, N-nitro-
CID 123183
Isopropylammonium nitrate
CID 55716
Propylammonium nitrate
CID 10197675
Ethylazanium;nitrate
CID 6432248
N-nitrobutylamine
CID 18931601
Propylazanium nitrate
CID 19596857
n-Hexylammonium nitrate
CID 89052169
Pentyl ammonium nitrate
CID 129678655
Propylamine nitrite
CID 62174
1-Butanamine, nitrate
CID 9812788
Nitric acid--2-methylpropan-1-amine (1/1)
CID 71390480

Frequently Asked Questions

What is the IUPAC name of butylazanium nitrate?
The IUPAC name of butylazanium nitrate (CID 87853465) is butylazanium nitrate.
What is the SMILES notation for butylazanium nitrate?
The canonical SMILES for butylazanium nitrate is CCCC[NH3+].O=[N+]([O-])[O-].
What is the InChIKey of butylazanium nitrate?
The InChIKey is PJXSVQGVZNZMTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11N.NO3/c1-2-3-4-5;2-1(3)4/h2-5H2,1H3;/q;-1/p+1.
What are the key properties of butylazanium nitrate?
butylazanium nitrate has a molecular weight of 136.15 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium nitrate is sourced from PubChem (CID 87853465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).