butan-1-amine;pyrrole-2,5-dione

C8H14N2O2 — CID 67128016

IUPACbutan-1-amine;pyrrole-2,5-dione
SMILESCCCCN.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H11N/c6-3-1-2-4(7)5-3;1-2-3-4-5/h1-2H,(H,5,6,7);2-5H2,1H3
InChIKeyABMGCEHRAMSTIL-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.06
Rot. Bonds2

About butan-1-amine;pyrrole-2,5-dione

butan-1-amine;pyrrole-2,5-dione (PubChem CID 67128016) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is butan-1-amine;pyrrole-2,5-dione.

Molecular Properties

Compound Namebutan-1-amine;pyrrole-2,5-dione
PubChem CID67128016
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namebutan-1-amine;pyrrole-2,5-dione
SMILESCCCCN.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H11N/c6-3-1-2-4(7)5-3;1-2-3-4-5/h1-2H,(H,5,6,7);2-5H2,1H3
InChIKeyABMGCEHRAMSTIL-UHFFFAOYSA-N
XLogP-0.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;pyrrole-2,5-dione?
The IUPAC name of butan-1-amine;pyrrole-2,5-dione (CID 67128016) is butan-1-amine;pyrrole-2,5-dione.
What is the SMILES notation for butan-1-amine;pyrrole-2,5-dione?
The canonical SMILES for butan-1-amine;pyrrole-2,5-dione is CCCCN.O=C1C=CC(=O)N1.
What is the InChIKey of butan-1-amine;pyrrole-2,5-dione?
The InChIKey is ABMGCEHRAMSTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C4H11N/c6-3-1-2-4(7)5-3;1-2-3-4-5/h1-2H,(H,5,6,7);2-5H2,1H3.
What are the key properties of butan-1-amine;pyrrole-2,5-dione?
butan-1-amine;pyrrole-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;pyrrole-2,5-dione is sourced from PubChem (CID 67128016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).