propane-1,3-diamine;pyrrole-2,5-dione

C7H13N3O2 — CID 118387813

IUPACpropane-1,3-diamine;pyrrole-2,5-dione
SMILESNCCCN.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H10N2/c6-3-1-2-4(7)5-3;4-2-1-3-5/h1-2H,(H,5,6,7);1-5H2
InChIKeyKIBISPKRTFXGHV-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.51
Rot. Bonds2

About propane-1,3-diamine;pyrrole-2,5-dione

propane-1,3-diamine;pyrrole-2,5-dione (PubChem CID 118387813) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is propane-1,3-diamine;pyrrole-2,5-dione.

Molecular Properties

Compound Namepropane-1,3-diamine;pyrrole-2,5-dione
PubChem CID118387813
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Namepropane-1,3-diamine;pyrrole-2,5-dione
SMILESNCCCN.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H10N2/c6-3-1-2-4(7)5-3;4-2-1-3-5/h1-2H,(H,5,6,7);1-5H2
InChIKeyKIBISPKRTFXGHV-UHFFFAOYSA-N
XLogP-1.51
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
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 propane-1,3-diamine;pyrrole-2,5-dione?
The IUPAC name of propane-1,3-diamine;pyrrole-2,5-dione (CID 118387813) is propane-1,3-diamine;pyrrole-2,5-dione.
What is the SMILES notation for propane-1,3-diamine;pyrrole-2,5-dione?
The canonical SMILES for propane-1,3-diamine;pyrrole-2,5-dione is NCCCN.O=C1C=CC(=O)N1.
What is the InChIKey of propane-1,3-diamine;pyrrole-2,5-dione?
The InChIKey is KIBISPKRTFXGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C3H10N2/c6-3-1-2-4(7)5-3;4-2-1-3-5/h1-2H,(H,5,6,7);1-5H2.
What are the key properties of propane-1,3-diamine;pyrrole-2,5-dione?
propane-1,3-diamine;pyrrole-2,5-dione has a molecular weight of 171.20 g/mol, XLogP of -1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diamine;pyrrole-2,5-dione is sourced from PubChem (CID 118387813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).