2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate

C8H11N4O4- — CID 6948557

IUPAC2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate
SMILESCN1C(=O)N(C)[C@@H]2[C@@H]1NC(=O)N2CC(=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)/p-1/t5-,6+/m1/s1
InChIKeyPPMXHIAQRHEMAT-RITPCOANSA-M
MW227.20 g/mol
LogP-2.59
Rot. Bonds2

About 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate

2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate (PubChem CID 6948557) has the molecular formula C8H11N4O4- and a molecular weight of 227.20 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate.

Molecular Properties

Compound Name2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate
PubChem CID6948557
Molecular FormulaC8H11N4O4-
Molecular Weight227.20 g/mol
Exact Mass227.08
IUPAC Name2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate
SMILESCN1C(=O)N(C)[C@@H]2[C@@H]1NC(=O)N2CC(=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)/p-1/t5-,6+/m1/s1
InChIKeyPPMXHIAQRHEMAT-RITPCOANSA-M
XLogP-2.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
CID 3146910
(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetic acid ethyl ester
CID 654665
1,4-Diacetyl-2,5-dioxo-1,3,4,6,3a,6a-hexahydro-1,3,4,6-tetraazapentalene
CID 3678898
1,4-Diacetyltetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione
CID 120044
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-propionic acid
CID 3146917
2-{2,5-Dioxo-octahydro-[1,3]diazolo[4,5-D]imidazol-1-YL}-N-propylacetamide
CID 4135004
[2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid
CID 3146913
1,4-Di(2-acetylaminoethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1h,3h)-dione
CID 146018502
2-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid
CID 3146912
methyl 2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoate
CID 3155752
methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
CID 5021034
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate?
The IUPAC name of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate (CID 6948557) is 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate.
What is the SMILES notation for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate?
The canonical SMILES for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate is CN1C(=O)N(C)[C@@H]2[C@@H]1NC(=O)N2CC(=O)[O-].
What is the InChIKey of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate?
The InChIKey is PPMXHIAQRHEMAT-RITPCOANSA-M. The full InChI is InChI=1S/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)/p-1/t5-,6+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate?
2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate has a molecular weight of 227.20 g/mol, XLogP of -2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetate is sourced from PubChem (CID 6948557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).