butylazanium formate

C5H13NO2 — CID 10909556

IUPACbutylazanium formate
SMILESCCCC[NH3+].O=C[O-]
InChIInChI=1S/C4H11N.CH2O2/c1-2-3-4-5;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyZQAVAOYDHNUKHF-UHFFFAOYSA-N
MW119.16 g/mol
LogP-1.61
Rot. Bonds2

About butylazanium formate

butylazanium formate (PubChem CID 10909556) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is butylazanium formate.

Molecular Properties

Compound Namebutylazanium formate
PubChem CID10909556
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Namebutylazanium formate
SMILESCCCC[NH3+].O=C[O-]
InChIInChI=1S/C4H11N.CH2O2/c1-2-3-4-5;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyZQAVAOYDHNUKHF-UHFFFAOYSA-N
XLogP-1.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze butylazanium formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butylazanium formate?
The IUPAC name of butylazanium formate (CID 10909556) is butylazanium formate.
What is the SMILES notation for butylazanium formate?
The canonical SMILES for butylazanium formate is CCCC[NH3+].O=C[O-].
What is the InChIKey of butylazanium formate?
The InChIKey is ZQAVAOYDHNUKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH2O2/c1-2-3-4-5;2-1-3/h2-5H2,1H3;1H,(H,2,3).
What are the key properties of butylazanium formate?
butylazanium formate has a molecular weight of 119.16 g/mol, XLogP of -1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium formate is sourced from PubChem (CID 10909556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).