1-(2,4-diaminobutyl)pyrrole-2,5-dione

C8H13N3O2 — CID 151094274

IUPAC1-(2,4-diaminobutyl)pyrrole-2,5-dione
SMILESNCCC(N)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H13N3O2/c9-4-3-6(10)5-11-7(12)1-2-8(11)13/h1-2,6H,3-5,9-10H2
InChIKeyMMTSHZJQHWBCKF-UHFFFAOYSA-N
MW183.21 g/mol
LogP-1.41
Rot. Bonds4

About 1-(2,4-diaminobutyl)pyrrole-2,5-dione

1-(2,4-diaminobutyl)pyrrole-2,5-dione (PubChem CID 151094274) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(2,4-diaminobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-diaminobutyl)pyrrole-2,5-dione
PubChem CID151094274
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-(2,4-diaminobutyl)pyrrole-2,5-dione
SMILESNCCC(N)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H13N3O2/c9-4-3-6(10)5-11-7(12)1-2-8(11)13/h1-2,6H,3-5,9-10H2
InChIKeyMMTSHZJQHWBCKF-UHFFFAOYSA-N
XLogP-1.41
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diaminobutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-diaminobutyl)pyrrole-2,5-dione (CID 151094274) is 1-(2,4-diaminobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-diaminobutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-diaminobutyl)pyrrole-2,5-dione is NCCC(N)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2,4-diaminobutyl)pyrrole-2,5-dione?
The InChIKey is MMTSHZJQHWBCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c9-4-3-6(10)5-11-7(12)1-2-8(11)13/h1-2,6H,3-5,9-10H2.
What are the key properties of 1-(2,4-diaminobutyl)pyrrole-2,5-dione?
1-(2,4-diaminobutyl)pyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of -1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diaminobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 151094274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).