2-methylidene-3-methyliminobutanal

C6H9NO — CID 123318056

IUPAC2-methylidene-3-methyliminobutanal
SMILESC=C(C=O)/C(C)=N/C
InChIInChI=1S/C6H9NO/c1-5(4-8)6(2)7-3/h4H,1H2,2-3H3/b7-6+
InChIKeyDADPIHYLIAYAPZ-VOTSOKGWSA-N
MW111.14 g/mol
LogP0.83
Rot. Bonds2

About 2-methylidene-3-methyliminobutanal

2-methylidene-3-methyliminobutanal (PubChem CID 123318056) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-methylidene-3-methyliminobutanal.

Molecular Properties

Compound Name2-methylidene-3-methyliminobutanal
PubChem CID123318056
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-methylidene-3-methyliminobutanal
SMILESC=C(C=O)/C(C)=N/C
InChIInChI=1S/C6H9NO/c1-5(4-8)6(2)7-3/h4H,1H2,2-3H3/b7-6+
InChIKeyDADPIHYLIAYAPZ-VOTSOKGWSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641
(E)-2-(N-ethyl-C-methylcarbonimidoyl)pent-2-enal
CID 134504091
[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium
CID 163923023
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
CID 142620628
3-Imino-2-methylidenebutanal
CID 142923038
(2E)-2-[(propan-2-ylideneamino)methylidene]butanal
CID 144118874
(E)-2-methyl-4-methyliminopent-2-enal
CID 148400756

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-methyliminobutanal?
The IUPAC name of 2-methylidene-3-methyliminobutanal (CID 123318056) is 2-methylidene-3-methyliminobutanal.
What is the SMILES notation for 2-methylidene-3-methyliminobutanal?
The canonical SMILES for 2-methylidene-3-methyliminobutanal is C=C(C=O)/C(C)=N/C.
What is the InChIKey of 2-methylidene-3-methyliminobutanal?
The InChIKey is DADPIHYLIAYAPZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(4-8)6(2)7-3/h4H,1H2,2-3H3/b7-6+.
What are the key properties of 2-methylidene-3-methyliminobutanal?
2-methylidene-3-methyliminobutanal 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 2-methylidene-3-methyliminobutanal is sourced from PubChem (CID 123318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).