methylidene(propanoylimino)azanium

C4H7N2O+ — CID 157392884

IUPACmethylidene(propanoylimino)azanium
SMILESC=[N+]=NC(=O)CC
InChIInChI=1S/C4H7N2O/c1-3-4(7)6-5-2/h2-3H2,1H3/q+1
InChIKeyFPXKKUGHYAVHEA-UHFFFAOYSA-N
MW99.11 g/mol
LogP0.28
Rot. Bonds1

About methylidene(propanoylimino)azanium

methylidene(propanoylimino)azanium (PubChem CID 157392884) has the molecular formula C4H7N2O+ and a molecular weight of 99.11 g/mol. Its IUPAC name is methylidene(propanoylimino)azanium.

Molecular Properties

Compound Namemethylidene(propanoylimino)azanium
PubChem CID157392884
Molecular FormulaC4H7N2O+
Molecular Weight99.11 g/mol
Exact Mass99.06
IUPAC Namemethylidene(propanoylimino)azanium
SMILESC=[N+]=NC(=O)CC
InChIInChI=1S/C4H7N2O/c1-3-4(7)6-5-2/h2-3H2,1H3/q+1
InChIKeyFPXKKUGHYAVHEA-UHFFFAOYSA-N
XLogP0.28
TPSA43.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

acetylimino(methylidene)azanium
CID 23385585
N-sulfinylpropanamide
CID 174513933
N-(hydroxymethylimino)propanamide
CID 20616809
methane;propanamide
CID 160666730
propanoylazanide;rhenium
CID 155738125
ethene;propanoic acid
CID 158726825
butan-2-one;2-methylprop-2-enoic acid
CID 18674562
guanidine;propanamide
CID 158320139
azane;ethene;propanoic acid
CID 173413938
propanamide;hydrate;hydrochloride
CID 19791604
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083

Frequently Asked Questions

What is the IUPAC name of methylidene(propanoylimino)azanium?
The IUPAC name of methylidene(propanoylimino)azanium (CID 157392884) is methylidene(propanoylimino)azanium.
What is the SMILES notation for methylidene(propanoylimino)azanium?
The canonical SMILES for methylidene(propanoylimino)azanium is C=[N+]=NC(=O)CC.
What is the InChIKey of methylidene(propanoylimino)azanium?
The InChIKey is FPXKKUGHYAVHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2O/c1-3-4(7)6-5-2/h2-3H2,1H3/q+1.
What are the key properties of methylidene(propanoylimino)azanium?
methylidene(propanoylimino)azanium has a molecular weight of 99.11 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene(propanoylimino)azanium is sourced from PubChem (CID 157392884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).