2-aminobut-2-enedial

C4H5NO2 — CID 141407094

IUPAC2-aminobut-2-enedial
SMILESNC(C=O)=CC=O
InChIInChI=1S/C4H5NO2/c5-4(3-7)1-2-6/h1-3H,5H2
InChIKeyDGRUHEFWGHRUAS-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.77
Rot. Bonds2

About 2-aminobut-2-enedial

2-aminobut-2-enedial (PubChem CID 141407094) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 2-aminobut-2-enedial.

Molecular Properties

Compound Name2-aminobut-2-enedial
PubChem CID141407094
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name2-aminobut-2-enedial
SMILESNC(C=O)=CC=O
InChIInChI=1S/C4H5NO2/c5-4(3-7)1-2-6/h1-3H,5H2
InChIKeyDGRUHEFWGHRUAS-UHFFFAOYSA-N
XLogP-0.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobut-2-enedial?
The IUPAC name of 2-aminobut-2-enedial (CID 141407094) is 2-aminobut-2-enedial.
What is the SMILES notation for 2-aminobut-2-enedial?
The canonical SMILES for 2-aminobut-2-enedial is NC(C=O)=CC=O.
What is the InChIKey of 2-aminobut-2-enedial?
The InChIKey is DGRUHEFWGHRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c5-4(3-7)1-2-6/h1-3H,5H2.
What are the key properties of 2-aminobut-2-enedial?
2-aminobut-2-enedial has a molecular weight of 99.09 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobut-2-enedial is sourced from PubChem (CID 141407094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).