5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H18N4 — CID 106553003

IUPAC5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC=CCn1ccnc1N1CC2CNCC2C1
InChIInChI=1S/C12H18N4/c1-2-4-15-5-3-14-12(15)16-8-10-6-13-7-11(10)9-16/h2-3,5,10-11,13H,1,4,6-9H2
InChIKeyONFFGGYWPMVFLG-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.72
Rot. Bonds3

About 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 106553003) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID106553003
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC=CCn1ccnc1N1CC2CNCC2C1
InChIInChI=1S/C12H18N4/c1-2-4-15-5-3-14-12(15)16-8-10-6-13-7-11(10)9-16/h2-3,5,10-11,13H,1,4,6-9H2
InChIKeyONFFGGYWPMVFLG-UHFFFAOYSA-N
XLogP0.72
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-butylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106552991
5-[1-(3-ethoxypropyl)imidazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106553000
N-methyl-1-(1-prop-2-enylimidazol-2-yl)pyrrolidin-3-amine
CID 106553425
4-(1-prop-2-enylimidazol-2-yl)piperidine
CID 84733038
1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole
CID 87557536
N-methyl-1-[1-(1-prop-2-enylimidazol-2-yl)piperidin-2-yl]methanamine
CID 106552927
N-(1-adamantyl)-1-prop-2-enylimidazol-2-amine
CID 106555856
(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553822
(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 55039297
N-(4-iodophenyl)-1-prop-2-enylimidazol-2-amine
CID 106554163
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
CID 60916661
(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553811

Frequently Asked Questions

What is the IUPAC name of 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 106553003) is 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C=CCn1ccnc1N1CC2CNCC2C1.
What is the InChIKey of 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ONFFGGYWPMVFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-2-4-15-5-3-14-12(15)16-8-10-6-13-7-11(10)9-16/h2-3,5,10-11,13H,1,4,6-9H2.
What are the key properties of 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 218.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-prop-2-enylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 106553003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).