1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone

C9H15N2O- — CID 59704487

IUPAC1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILES[CH2-]N1CC2CCN(C(C)=O)C2C1
InChIInChI=1S/C9H15N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-9H,2-6H2,1H3/q-1
InChIKeyOEAQVZWELTXELA-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.33
Rot. Bonds

About 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone

1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone (PubChem CID 59704487) has the molecular formula C9H15N2O- and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
PubChem CID59704487
Molecular FormulaC9H15N2O-
Molecular Weight167.23 g/mol
Exact Mass167.12
IUPAC Name1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILES[CH2-]N1CC2CCN(C(C)=O)C2C1
InChIInChI=1S/C9H15N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-9H,2-6H2,1H3/q-1
InChIKeyOEAQVZWELTXELA-UHFFFAOYSA-N
XLogP0.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The IUPAC name of 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone (CID 59704487) is 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The canonical SMILES for 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone is [CH2-]N1CC2CCN(C(C)=O)C2C1.
What is the InChIKey of 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The InChIKey is OEAQVZWELTXELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-9H,2-6H2,1H3/q-1.
What are the key properties of 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone has a molecular weight of 167.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methanidyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone is sourced from PubChem (CID 59704487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).