(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one

C5H9N3O — CID 55288146

IUPAC(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CNC[C@H]2N1
InChIInChI=1S/C5H9N3O/c9-5-7-3-1-6-2-4(3)8-5/h3-4,6H,1-2H2,(H2,7,8,9)/t3-,4+
InChIKeyDFGIQZKTMJXZNA-ZXZARUISSA-N
MW127.15 g/mol
LogP-1.36
Rot. Bonds

About (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one

(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one (PubChem CID 55288146) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one
PubChem CID55288146
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CNC[C@H]2N1
InChIInChI=1S/C5H9N3O/c9-5-7-3-1-6-2-4(3)8-5/h3-4,6H,1-2H2,(H2,7,8,9)/t3-,4+
InChIKeyDFGIQZKTMJXZNA-ZXZARUISSA-N
XLogP-1.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one (CID 55288146) is (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one is O=C1N[C@H]2CNC[C@H]2N1.
What is the InChIKey of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one?
The InChIKey is DFGIQZKTMJXZNA-ZXZARUISSA-N. The full InChI is InChI=1S/C5H9N3O/c9-5-7-3-1-6-2-4(3)8-5/h3-4,6H,1-2H2,(H2,7,8,9)/t3-,4+.
What are the key properties of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one?
(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one has a molecular weight of 127.15 g/mol, XLogP of -1.36, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazol-2-one is sourced from PubChem (CID 55288146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).