1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone

C12H18N4O4 — CID 10869741

IUPAC1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone
SMILESCC(=O)N1CN(C(C)=O)C2C1N(C(C)=O)CN2C(C)=O
InChIInChI=1S/C12H18N4O4/c1-7(17)13-5-14(8(2)18)12-11(13)15(9(3)19)6-16(12)10(4)20/h11-12H,5-6H2,1-4H3
InChIKeyOOTHUZBCVWVLRU-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.03
Rot. Bonds

About 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone

1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone (PubChem CID 10869741) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone
PubChem CID10869741
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone
SMILESCC(=O)N1CN(C(C)=O)C2C1N(C(C)=O)CN2C(C)=O
InChIInChI=1S/C12H18N4O4/c1-7(17)13-5-14(8(2)18)12-11(13)15(9(3)19)6-16(12)10(4)20/h11-12H,5-6H2,1-4H3
InChIKeyOOTHUZBCVWVLRU-UHFFFAOYSA-N
XLogP-1.03
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone?
The IUPAC name of 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone (CID 10869741) is 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone is CC(=O)N1CN(C(C)=O)C2C1N(C(C)=O)CN2C(C)=O.
What is the InChIKey of 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone?
The InChIKey is OOTHUZBCVWVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7(17)13-5-14(8(2)18)12-11(13)15(9(3)19)6-16(12)10(4)20/h11-12H,5-6H2,1-4H3.
What are the key properties of 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone?
1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone has a molecular weight of 282.30 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6-triacetyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazol-1-yl)ethanone is sourced from PubChem (CID 10869741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).