3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal

C11H13NO — CID 91243948

IUPAC3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal
SMILESCC/N=C1/C=CC(C=CC=O)=CC1
InChIInChI=1S/C11H13NO/c1-2-12-11-7-5-10(6-8-11)4-3-9-13/h3-7,9H,2,8H2,1H3/b4-3?,12-11-
InChIKeyODLYZZLKZJKIEX-DRUZXFPZSA-N
MW175.23 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal

3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal (PubChem CID 91243948) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal
PubChem CID91243948
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal
SMILESCC/N=C1/C=CC(C=CC=O)=CC1
InChIInChI=1S/C11H13NO/c1-2-12-11-7-5-10(6-8-11)4-3-9-13/h3-7,9H,2,8H2,1H3/b4-3?,12-11-
InChIKeyODLYZZLKZJKIEX-DRUZXFPZSA-N
XLogP2.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.09
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

(6-Propan-2-yliminocyclohexa-2,4-dien-1-ylidene)methanone
CID 134893386
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-fluoropenta-2,4-dienal
CID 143720354
6-Propa-1,2-dienyl-2,3-dihydropyridine-5-carbaldehyde
CID 89268689
(E)-4-methyliminohex-2-enal
CID 123369901
2H-indole-3-carbaldehyde
CID 124419033
(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
CID 126571882
(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal
CID 126661583
(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal
CID 134233751
(E)-2-(N-ethyl-C-methylcarbonimidoyl)pent-2-enal
CID 134504091
2,7-dimethyl-2H-azepine-5-carbaldehyde
CID 138509374
N-(4-formylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 141161251
2,3-Dihydroquinoline-4-carbaldehyde
CID 141373523

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal?
The IUPAC name of 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal (CID 91243948) is 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal.
What is the SMILES notation for 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal?
The canonical SMILES for 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal is CC/N=C1/C=CC(C=CC=O)=CC1.
What is the InChIKey of 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal?
The InChIKey is ODLYZZLKZJKIEX-DRUZXFPZSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-12-11-7-5-10(6-8-11)4-3-9-13/h3-7,9H,2,8H2,1H3/b4-3?,12-11-.
What are the key properties of 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal?
3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal has a molecular weight of 175.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal is sourced from PubChem (CID 91243948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).