2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone

C12H13N3O2 — CID 59268954

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone
SMILES[C-]#[N+]c1ccoc1C(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H13N3O2/c1-13-10-2-3-17-11(10)12(16)15-6-8-4-14-5-9(8)7-15/h2-3,8-9,14H,4-7H2
InChIKeyLXPOSQXURYECSW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.12
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone (PubChem CID 59268954) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone
PubChem CID59268954
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone
SMILES[C-]#[N+]c1ccoc1C(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H13N3O2/c1-13-10-2-3-17-11(10)12(16)15-6-8-4-14-5-9(8)7-15/h2-3,8-9,14H,4-7H2
InChIKeyLXPOSQXURYECSW-UHFFFAOYSA-N
XLogP1.12
TPSA49.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone (CID 59268954) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone is [C-]#[N+]c1ccoc1C(=O)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone?
The InChIKey is LXPOSQXURYECSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-13-10-2-3-17-11(10)12(16)15-6-8-4-14-5-9(8)7-15/h2-3,8-9,14H,4-7H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone has a molecular weight of 231.25 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-isocyanofuran-2-yl)methanone is sourced from PubChem (CID 59268954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).