(E)-1-methyliminopent-3-en-2-one

C6H9NO — CID 123990183

IUPAC(E)-1-methyliminopent-3-en-2-one
SMILESC/C=C/C(=O)/C=N/C
InChIInChI=1S/C6H9NO/c1-3-4-6(8)5-7-2/h3-5H,1-2H3/b4-3+,7-5+
InChIKeyDNOGAPIUTMAPBY-BDWKERMESA-N
MW111.14 g/mol
LogP0.83
Rot. Bonds2

About (E)-1-methyliminopent-3-en-2-one

(E)-1-methyliminopent-3-en-2-one (PubChem CID 123990183) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-1-methyliminopent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-methyliminopent-3-en-2-one
PubChem CID123990183
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-1-methyliminopent-3-en-2-one
SMILESC/C=C/C(=O)/C=N/C
InChIInChI=1S/C6H9NO/c1-3-4-6(8)5-7-2/h3-5H,1-2H3/b4-3+,7-5+
InChIKeyDNOGAPIUTMAPBY-BDWKERMESA-N
XLogP0.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methyliminopent-3-en-2-one?
The IUPAC name of (E)-1-methyliminopent-3-en-2-one (CID 123990183) is (E)-1-methyliminopent-3-en-2-one.
What is the SMILES notation for (E)-1-methyliminopent-3-en-2-one?
The canonical SMILES for (E)-1-methyliminopent-3-en-2-one is C/C=C/C(=O)/C=N/C.
What is the InChIKey of (E)-1-methyliminopent-3-en-2-one?
The InChIKey is DNOGAPIUTMAPBY-BDWKERMESA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-6(8)5-7-2/h3-5H,1-2H3/b4-3+,7-5+.
What are the key properties of (E)-1-methyliminopent-3-en-2-one?
(E)-1-methyliminopent-3-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methyliminopent-3-en-2-one is sourced from PubChem (CID 123990183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).