butan-2-ylazanium formate

C5H13NO2 — CID 135151120

IUPACbutan-2-ylazanium formate
SMILESCCC(C)[NH3+].O=C[O-]
InChIInChI=1S/C4H11N.CH2O2/c1-3-4(2)5;2-1-3/h4H,3,5H2,1-2H3;1H,(H,2,3)
InChIKeyYVCJIELDVOOGCW-UHFFFAOYSA-N
MW119.16 g/mol
LogP-1.61
Rot. Bonds1

About butan-2-ylazanium formate

butan-2-ylazanium formate (PubChem CID 135151120) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is butan-2-ylazanium formate.

Molecular Properties

Compound Namebutan-2-ylazanium formate
PubChem CID135151120
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Namebutan-2-ylazanium formate
SMILESCCC(C)[NH3+].O=C[O-]
InChIInChI=1S/C4H11N.CH2O2/c1-3-4(2)5;2-1-3/h4H,3,5H2,1-2H3;1H,(H,2,3)
InChIKeyYVCJIELDVOOGCW-UHFFFAOYSA-N
XLogP-1.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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'}

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Related Compounds

2-methylbutylazanium formate
CID 134716580
triazanium;ethanolate;formate
CID 141132682
zinc;propane;formate
CID 159113453
[(2R,4S)-4-methylhexan-2-yl]azanium
CID 36688718
hexasodium;hexaformate
CID 22390259
zirconium formate
CID 3015525
gallium triformate
CID 23199529
acetaldehyde;butan-2-ol;2-methylpropane
CID 174321366
methanolate;tetraethylphosphanium
CID 87447314
trimethylsulfanium formate
CID 159220016
N-[(2S)-butan-2-yl]formamide
CID 55285287
triethyl(3-oxopropyl)phosphanium
CID 89178953

Frequently Asked Questions

What is the IUPAC name of butan-2-ylazanium formate?
The IUPAC name of butan-2-ylazanium formate (CID 135151120) is butan-2-ylazanium formate.
What is the SMILES notation for butan-2-ylazanium formate?
The canonical SMILES for butan-2-ylazanium formate is CCC(C)[NH3+].O=C[O-].
What is the InChIKey of butan-2-ylazanium formate?
The InChIKey is YVCJIELDVOOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH2O2/c1-3-4(2)5;2-1-3/h4H,3,5H2,1-2H3;1H,(H,2,3).
What are the key properties of butan-2-ylazanium formate?
butan-2-ylazanium formate has a molecular weight of 119.16 g/mol, XLogP of -1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylazanium formate is sourced from PubChem (CID 135151120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).