pentan-1-amine;pyrrolidine-2,5-dione

C9H18N2O2 — CID 122669383

IUPACpentan-1-amine;pyrrolidine-2,5-dione
SMILESCCCCCN.O=C1CCC(=O)N1
InChIInChI=1S/C5H13N.C4H5NO2/c1-2-3-4-5-6;6-3-1-2-4(7)5-3/h2-6H2,1H3;1-2H2,(H,5,6,7)
InChIKeyAWTXSHQFCAQZCX-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.56
Rot. Bonds3

About pentan-1-amine;pyrrolidine-2,5-dione

pentan-1-amine;pyrrolidine-2,5-dione (PubChem CID 122669383) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is pentan-1-amine;pyrrolidine-2,5-dione.

Molecular Properties

Compound Namepentan-1-amine;pyrrolidine-2,5-dione
PubChem CID122669383
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namepentan-1-amine;pyrrolidine-2,5-dione
SMILESCCCCCN.O=C1CCC(=O)N1
InChIInChI=1S/C5H13N.C4H5NO2/c1-2-3-4-5-6;6-3-1-2-4(7)5-3/h2-6H2,1H3;1-2H2,(H,5,6,7)
InChIKeyAWTXSHQFCAQZCX-UHFFFAOYSA-N
XLogP0.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-1-amine;pyrrolidine-2,5-dione?
The IUPAC name of pentan-1-amine;pyrrolidine-2,5-dione (CID 122669383) is pentan-1-amine;pyrrolidine-2,5-dione.
What is the SMILES notation for pentan-1-amine;pyrrolidine-2,5-dione?
The canonical SMILES for pentan-1-amine;pyrrolidine-2,5-dione is CCCCCN.O=C1CCC(=O)N1.
What is the InChIKey of pentan-1-amine;pyrrolidine-2,5-dione?
The InChIKey is AWTXSHQFCAQZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C4H5NO2/c1-2-3-4-5-6;6-3-1-2-4(7)5-3/h2-6H2,1H3;1-2H2,(H,5,6,7).
What are the key properties of pentan-1-amine;pyrrolidine-2,5-dione?
pentan-1-amine;pyrrolidine-2,5-dione has a molecular weight of 186.25 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-amine;pyrrolidine-2,5-dione is sourced from PubChem (CID 122669383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).