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

C8H12N4O4 — CID 832255

IUPAC2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid
SMILESCN1C(=O)N(C)[C@H]2NC(=O)N(CC(=O)O)[C@H]21
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)/t5-,6-/m1/s1
InChIKeyPPMXHIAQRHEMAT-PHDIDXHHSA-N
MW228.21 g/mol
LogP-1.25
Rot. Bonds2

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

2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid (PubChem CID 832255) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid
PubChem CID832255
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid
SMILESCN1C(=O)N(C)[C@H]2NC(=O)N(CC(=O)O)[C@H]21
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)/t5-,6-/m1/s1
InChIKeyPPMXHIAQRHEMAT-PHDIDXHHSA-N
XLogP-1.25
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid?
The IUPAC name of 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid (CID 832255) is 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid is CN1C(=O)N(C)[C@H]2NC(=O)N(CC(=O)O)[C@H]21.
What is the InChIKey of 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid?
The InChIKey is PPMXHIAQRHEMAT-PHDIDXHHSA-N. 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)/t5-,6-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid?
2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid has a molecular weight of 228.21 g/mol, XLogP of -1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid is sourced from PubChem (CID 832255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).