N-methylidenehydroxylamine;2-oxobutanal

C5H9NO3 — CID 19820227

IUPACN-methylidenehydroxylamine;2-oxobutanal
SMILESC=NO.CCC(=O)C=O
InChIInChI=1S/C4H6O2.CH3NO/c1-2-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,1H2
InChIKeyLDIOLXOZJWXZEI-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.24
Rot. Bonds2

About N-methylidenehydroxylamine;2-oxobutanal

N-methylidenehydroxylamine;2-oxobutanal (PubChem CID 19820227) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is N-methylidenehydroxylamine;2-oxobutanal.

Molecular Properties

Compound NameN-methylidenehydroxylamine;2-oxobutanal
PubChem CID19820227
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC NameN-methylidenehydroxylamine;2-oxobutanal
SMILESC=NO.CCC(=O)C=O
InChIInChI=1S/C4H6O2.CH3NO/c1-2-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,1H2
InChIKeyLDIOLXOZJWXZEI-UHFFFAOYSA-N
XLogP0.24
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylidenehydroxylamine;2-oxobutanal?
The IUPAC name of N-methylidenehydroxylamine;2-oxobutanal (CID 19820227) is N-methylidenehydroxylamine;2-oxobutanal.
What is the SMILES notation for N-methylidenehydroxylamine;2-oxobutanal?
The canonical SMILES for N-methylidenehydroxylamine;2-oxobutanal is C=NO.CCC(=O)C=O.
What is the InChIKey of N-methylidenehydroxylamine;2-oxobutanal?
The InChIKey is LDIOLXOZJWXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.CH3NO/c1-2-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,1H2.
What are the key properties of N-methylidenehydroxylamine;2-oxobutanal?
N-methylidenehydroxylamine;2-oxobutanal has a molecular weight of 131.13 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidenehydroxylamine;2-oxobutanal is sourced from PubChem (CID 19820227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).