2-methyliminobut-3-enoic acid

C5H7NO2 — CID 59745525

IUPAC2-methyliminobut-3-enoic acid
SMILESC=C/C(=N\C)C(=O)O
InChIInChI=1S/C5H7NO2/c1-3-4(6-2)5(7)8/h3H,1H2,2H3,(H,7,8)/b6-4+
InChIKeyAQGIDXRQGZTUJO-GQCTYLIASA-N
MW113.12 g/mol
LogP0.33
Rot. Bonds2

About 2-methyliminobut-3-enoic acid

2-methyliminobut-3-enoic acid (PubChem CID 59745525) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 2-methyliminobut-3-enoic acid.

Molecular Properties

Compound Name2-methyliminobut-3-enoic acid
PubChem CID59745525
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name2-methyliminobut-3-enoic acid
SMILESC=C/C(=N\C)C(=O)O
InChIInChI=1S/C5H7NO2/c1-3-4(6-2)5(7)8/h3H,1H2,2H3,(H,7,8)/b6-4+
InChIKeyAQGIDXRQGZTUJO-GQCTYLIASA-N
XLogP0.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyliminobut-3-enoic acid?
The IUPAC name of 2-methyliminobut-3-enoic acid (CID 59745525) is 2-methyliminobut-3-enoic acid.
What is the SMILES notation for 2-methyliminobut-3-enoic acid?
The canonical SMILES for 2-methyliminobut-3-enoic acid is C=C/C(=N\C)C(=O)O.
What is the InChIKey of 2-methyliminobut-3-enoic acid?
The InChIKey is AQGIDXRQGZTUJO-GQCTYLIASA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-4(6-2)5(7)8/h3H,1H2,2H3,(H,7,8)/b6-4+.
What are the key properties of 2-methyliminobut-3-enoic acid?
2-methyliminobut-3-enoic acid has a molecular weight of 113.12 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminobut-3-enoic acid is sourced from PubChem (CID 59745525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).