3-methoxy-2-methyliminobut-3-enal

C6H9NO2 — CID 170587442

IUPAC3-methoxy-2-methyliminobut-3-enal
SMILESC=C(OC)/C(C=O)=N\C
InChIInChI=1S/C6H9NO2/c1-5(9-3)6(4-8)7-2/h4H,1H2,2-3H3/b7-6-
InChIKeyXANTYBNYPNVSCF-SREVYHEPSA-N
MW127.14 g/mol
LogP0.42
Rot. Bonds3

About 3-methoxy-2-methyliminobut-3-enal

3-methoxy-2-methyliminobut-3-enal (PubChem CID 170587442) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-methoxy-2-methyliminobut-3-enal.

Molecular Properties

Compound Name3-methoxy-2-methyliminobut-3-enal
PubChem CID170587442
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-methoxy-2-methyliminobut-3-enal
SMILESC=C(OC)/C(C=O)=N\C
InChIInChI=1S/C6H9NO2/c1-5(9-3)6(4-8)7-2/h4H,1H2,2-3H3/b7-6-
InChIKeyXANTYBNYPNVSCF-SREVYHEPSA-N
XLogP0.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyliminobut-3-enal?
The IUPAC name of 3-methoxy-2-methyliminobut-3-enal (CID 170587442) is 3-methoxy-2-methyliminobut-3-enal.
What is the SMILES notation for 3-methoxy-2-methyliminobut-3-enal?
The canonical SMILES for 3-methoxy-2-methyliminobut-3-enal is C=C(OC)/C(C=O)=N\C.
What is the InChIKey of 3-methoxy-2-methyliminobut-3-enal?
The InChIKey is XANTYBNYPNVSCF-SREVYHEPSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(9-3)6(4-8)7-2/h4H,1H2,2-3H3/b7-6-.
What are the key properties of 3-methoxy-2-methyliminobut-3-enal?
3-methoxy-2-methyliminobut-3-enal has a molecular weight of 127.14 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyliminobut-3-enal is sourced from PubChem (CID 170587442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).