3,3-bis(2-ethylimidazol-1-yl)prop-2-enal

C13H16N4O — CID 170945897

IUPAC3,3-bis(2-ethylimidazol-1-yl)prop-2-enal
SMILESCCc1nccn1C(=CC=O)n1ccnc1CC
InChIInChI=1S/C13H16N4O/c1-3-11-14-6-8-16(11)13(5-10-18)17-9-7-15-12(17)4-2/h5-10H,3-4H2,1-2H3
InChIKeyPUEDNTDIOZTSOQ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.57
Rot. Bonds5

About 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal

3,3-bis(2-ethylimidazol-1-yl)prop-2-enal (PubChem CID 170945897) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(2-ethylimidazol-1-yl)prop-2-enal
PubChem CID170945897
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3,3-bis(2-ethylimidazol-1-yl)prop-2-enal
SMILESCCc1nccn1C(=CC=O)n1ccnc1CC
InChIInChI=1S/C13H16N4O/c1-3-11-14-6-8-16(11)13(5-10-18)17-9-7-15-12(17)4-2/h5-10H,3-4H2,1-2H3
InChIKeyPUEDNTDIOZTSOQ-UHFFFAOYSA-N
XLogP1.57
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylimidazol-1-yl)propan-1-one
CID 110459273
(4-aminophenyl)-(2-ethylimidazol-1-yl)methanone
CID 110462577
2-ethyl-N,N-dimethylimidazole-1-carboxamide
CID 110459897
(2-ethylimidazol-1-yl)-(4-hydroxyphenyl)methanone
CID 110462638
3-(dimethylamino)-1-(2-ethylimidazol-1-yl)prop-2-en-1-one
CID 91609841
ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate
CID 110461523
4-amino-1-(2-ethylimidazol-1-yl)butan-1-one
CID 110460746
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
(2-ethylimidazol-1-yl)-(2-methoxyphenyl)methanone
CID 110463081
(3-chloro-2-methylphenyl)-(2-ethylimidazol-1-yl)methanone
CID 110463745
3-(2-ethylimidazol-1-yl)propanal
CID 63040378
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal?
The IUPAC name of 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal (CID 170945897) is 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal is CCc1nccn1C(=CC=O)n1ccnc1CC.
What is the InChIKey of 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal?
The InChIKey is PUEDNTDIOZTSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-11-14-6-8-16(11)13(5-10-18)17-9-7-15-12(17)4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal?
3,3-bis(2-ethylimidazol-1-yl)prop-2-enal has a molecular weight of 244.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-ethylimidazol-1-yl)prop-2-enal is sourced from PubChem (CID 170945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).