nickel;prop-2-enal

C3H4NiO — CID 57465256

IUPACnickel;prop-2-enal
SMILESC=CC=O.[Ni]
InChIInChI=1S/C3H4O.Ni/c1-2-3-4;/h2-3H,1H2;
InChIKeyFPCVWBYOVXTUHQ-UHFFFAOYSA-N
MW114.76 g/mol
LogP0.37
Rot. Bonds1

About nickel;prop-2-enal

nickel;prop-2-enal (PubChem CID 57465256) has the molecular formula C3H4NiO and a molecular weight of 114.76 g/mol. Its IUPAC name is nickel;prop-2-enal.

Molecular Properties

Compound Namenickel;prop-2-enal
PubChem CID57465256
Molecular FormulaC3H4NiO
Molecular Weight114.76 g/mol
Exact Mass113.96
IUPAC Namenickel;prop-2-enal
SMILESC=CC=O.[Ni]
InChIInChI=1S/C3H4O.Ni/c1-2-3-4;/h2-3H,1H2;
InChIKeyFPCVWBYOVXTUHQ-UHFFFAOYSA-N
XLogP0.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.76
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enal;hydrochloride
CID 140682111
bis(prop-2-enal);hydrate
CID 18686470
methane;prop-2-enal
CID 173485967
ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
2-methylpropane;prop-2-enal
CID 174892552
dimethyltin;prop-2-enal
CID 174610223
methanol;prop-2-enal;hydrate
CID 88804900
naphthalene;prop-2-enal
CID 174260828
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
CID 88845117
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
2-methyloxirane;prop-2-enal
CID 159099687

Frequently Asked Questions

What is the IUPAC name of nickel;prop-2-enal?
The IUPAC name of nickel;prop-2-enal (CID 57465256) is nickel;prop-2-enal.
What is the SMILES notation for nickel;prop-2-enal?
The canonical SMILES for nickel;prop-2-enal is C=CC=O.[Ni].
What is the InChIKey of nickel;prop-2-enal?
The InChIKey is FPCVWBYOVXTUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.Ni/c1-2-3-4;/h2-3H,1H2;.
What are the key properties of nickel;prop-2-enal?
nickel;prop-2-enal has a molecular weight of 114.76 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;prop-2-enal is sourced from PubChem (CID 57465256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).