(E)-2-ethanimidoylbut-2-enal

C6H9NO — CID 91129706

IUPAC(E)-2-ethanimidoylbut-2-enal
SMILES[H]/N=C(C)/C(C=O)=C\C
InChIInChI=1S/C6H9NO/c1-3-6(4-8)5(2)7/h3-4,7H,1-2H3/b6-3-,7-5+
InChIKeySFLPJISXYIQTOS-DSTIGYBWSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds2

About (E)-2-ethanimidoylbut-2-enal

(E)-2-ethanimidoylbut-2-enal (PubChem CID 91129706) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-2-ethanimidoylbut-2-enal.

Molecular Properties

Compound Name(E)-2-ethanimidoylbut-2-enal
PubChem CID91129706
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-2-ethanimidoylbut-2-enal
SMILES[H]/N=C(C)/C(C=O)=C\C
InChIInChI=1S/C6H9NO/c1-3-6(4-8)5(2)7/h3-4,7H,1-2H3/b6-3-,7-5+
InChIKeySFLPJISXYIQTOS-DSTIGYBWSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
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

(Z)-2-formylpent-2-enimidoyl fluoride
CID 91568198
(2E)-2-ethylidene-4,4-difluoro-3-iminopentanal
CID 172270971
(Z)-4-iminopent-2-enal
CID 143260720
(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal
CID 167446778
(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
(E)-4-imino-2-methylpent-2-enal
CID 89139086
7-Imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
CID 91018660
(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641
(E)-2-(N-ethyl-C-methylcarbonimidoyl)pent-2-enal
CID 134504091
(Z)-5-imino-2-methylidenehex-3-enal
CID 142197495
ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806084
2-Imino-3,4-dimethylpent-3-enal
CID 143430674

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethanimidoylbut-2-enal?
The IUPAC name of (E)-2-ethanimidoylbut-2-enal (CID 91129706) is (E)-2-ethanimidoylbut-2-enal.
What is the SMILES notation for (E)-2-ethanimidoylbut-2-enal?
The canonical SMILES for (E)-2-ethanimidoylbut-2-enal is [H]/N=C(C)/C(C=O)=C\C.
What is the InChIKey of (E)-2-ethanimidoylbut-2-enal?
The InChIKey is SFLPJISXYIQTOS-DSTIGYBWSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(4-8)5(2)7/h3-4,7H,1-2H3/b6-3-,7-5+.
What are the key properties of (E)-2-ethanimidoylbut-2-enal?
(E)-2-ethanimidoylbut-2-enal has a molecular weight of 111.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethanimidoylbut-2-enal is sourced from PubChem (CID 91129706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).