(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

C10H14N4O2 — CID 125479840

IUPAC(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)[C@@H]2NC(=O)N[C@H]21
InChIInChI=1S/C10H14N4O2/c1-3-5-13-7-8(12-9(15)11-7)14(6-4-2)10(13)16/h3-4,7-8H,1-2,5-6H2,(H2,11,12,15)/t7-,8-/m0/s1
InChIKeyQYDOSIUACUHJHT-YUMQZZPRSA-N
MW222.25 g/mol
LogP0.06
Rot. Bonds4

About (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 125479840) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID125479840
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)[C@@H]2NC(=O)N[C@H]21
InChIInChI=1S/C10H14N4O2/c1-3-5-13-7-8(12-9(15)11-7)14(6-4-2)10(13)16/h3-4,7-8H,1-2,5-6H2,(H2,11,12,15)/t7-,8-/m0/s1
InChIKeyQYDOSIUACUHJHT-YUMQZZPRSA-N
XLogP0.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-1,3-bis(prop-2-enyl)imidazolidin-2-one
CID 70257866
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
4,6-bis(hydroxymethyl)-1,3-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;4,6-bis(methoxymethyl)-1,3-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3-bis(prop-2-enyl)-3a,4,6,6a-tetrahydropyrrolo[2,3-d]imidazole-2,5-dione
CID 161378121
6-methyl-4-propyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 5150697
3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione
CID 122583244
1-methyl-4-(2-methylpropyl)-3-prop-2-enyl-1,3-diazetidin-2-one
CID 135080777
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
6-ethyl-3-methyl-1-prop-2-enylpiperazine-2,5-dione
CID 64873287
4,5-diphenyl-1-prop-2-enylimidazolidin-2-one
CID 67652327
3-prop-2-enyl-5-propylimidazolidine-2,4-dione
CID 170447663
(6R)-3-hydroxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 118169159
3,6-bis(hydroxymethyl)-1,4-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;3,6-bis(methoxymethyl)-1,4-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,4-bis(prop-2-enyl)-3,3a,6,6a-tetrahydropyrrolo[2,3-d]imidazole-2,5-dione
CID 158449691

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (CID 125479840) is (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)[C@@H]2NC(=O)N[C@H]21.
What is the InChIKey of (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is QYDOSIUACUHJHT-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-3-5-13-7-8(12-9(15)11-7)14(6-4-2)10(13)16/h3-4,7-8H,1-2,5-6H2,(H2,11,12,15)/t7-,8-/m0/s1.
What are the key properties of (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
(3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 222.25 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4,6-bis(prop-2-enyl)-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 125479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).