2-methyliminobut-3-enal

C5H7NO — CID 91071390

IUPAC2-methyliminobut-3-enal
SMILESC=C/C(C=O)=N\C
InChIInChI=1S/C5H7NO/c1-3-5(4-7)6-2/h3-4H,1H2,2H3/b6-5+
InChIKeyISYBZCPIDHGEOQ-AATRIKPKSA-N
MW97.12 g/mol
LogP0.44
Rot. Bonds2

About 2-methyliminobut-3-enal

2-methyliminobut-3-enal (PubChem CID 91071390) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2-methyliminobut-3-enal.

Molecular Properties

Compound Name2-methyliminobut-3-enal
PubChem CID91071390
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2-methyliminobut-3-enal
SMILESC=C/C(C=O)=N\C
InChIInChI=1S/C5H7NO/c1-3-5(4-7)6-2/h3-4H,1H2,2H3/b6-5+
InChIKeyISYBZCPIDHGEOQ-AATRIKPKSA-N
XLogP0.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.44
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'}

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Related Compounds

(2E)-2-[(E)-1-fluoroprop-1-enyl]iminobut-3-enal
CID 177237592
1-Oxobut-3-en-2-ylidenecyanamide
CID 21554412
(Z)-2-methyliminopent-3-enal
CID 89534309
2-Ethenyliminobut-3-enal
CID 123258299
(2E)-2-[(Z)-but-3-en-2-ylidenehydrazinylidene]propanal
CID 126553586
N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide
CID 142341581
(Z)-2-methyliminohex-3-enal
CID 143097523
Ethane;2-iminobut-3-enal
CID 145528304
2-Butan-2-yliminobut-3-enal
CID 155132207
Ethane;2-ethenyliminobut-3-enal
CID 166170950
2-Ethyliminobut-3-enal
CID 167274737
(Z)-2-ethyliminopent-3-enal
CID 145660114

Frequently Asked Questions

What is the IUPAC name of 2-methyliminobut-3-enal?
The IUPAC name of 2-methyliminobut-3-enal (CID 91071390) is 2-methyliminobut-3-enal.
What is the SMILES notation for 2-methyliminobut-3-enal?
The canonical SMILES for 2-methyliminobut-3-enal is C=C/C(C=O)=N\C.
What is the InChIKey of 2-methyliminobut-3-enal?
The InChIKey is ISYBZCPIDHGEOQ-AATRIKPKSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(4-7)6-2/h3-4H,1H2,2H3/b6-5+.
What are the key properties of 2-methyliminobut-3-enal?
2-methyliminobut-3-enal has a molecular weight of 97.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminobut-3-enal is sourced from PubChem (CID 91071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).