(2E)-2-methoxyiminobut-3-enal

C5H7NO2 — CID 154649104

IUPAC(2E)-2-methoxyiminobut-3-enal
SMILESC=C/C(C=O)=N\OC
InChIInChI=1S/C5H7NO2/c1-3-5(4-7)6-8-2/h3-4H,1H2,2H3/b6-5+
InChIKeyMIQHIWLGFGQXQV-AATRIKPKSA-N
MW113.12 g/mol
LogP0.37
Rot. Bonds3

About (2E)-2-methoxyiminobut-3-enal

(2E)-2-methoxyiminobut-3-enal (PubChem CID 154649104) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is (2E)-2-methoxyiminobut-3-enal.

Molecular Properties

Compound Name(2E)-2-methoxyiminobut-3-enal
PubChem CID154649104
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name(2E)-2-methoxyiminobut-3-enal
SMILESC=C/C(C=O)=N\OC
InChIInChI=1S/C5H7NO2/c1-3-5(4-7)6-8-2/h3-4H,1H2,2H3/b6-5+
InChIKeyMIQHIWLGFGQXQV-AATRIKPKSA-N
XLogP0.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (2E)-2-methoxyiminobut-3-enal?
The IUPAC name of (2E)-2-methoxyiminobut-3-enal (CID 154649104) is (2E)-2-methoxyiminobut-3-enal.
What is the SMILES notation for (2E)-2-methoxyiminobut-3-enal?
The canonical SMILES for (2E)-2-methoxyiminobut-3-enal is C=C/C(C=O)=N\OC.
What is the InChIKey of (2E)-2-methoxyiminobut-3-enal?
The InChIKey is MIQHIWLGFGQXQV-AATRIKPKSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-5(4-7)6-8-2/h3-4H,1H2,2H3/b6-5+.
What are the key properties of (2E)-2-methoxyiminobut-3-enal?
(2E)-2-methoxyiminobut-3-enal has a molecular weight of 113.12 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyiminobut-3-enal is sourced from PubChem (CID 154649104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).