1-(6,6-diaminohexyl)pyrrole-2,5-dione

C10H17N3O2 — CID 134563094

IUPAC1-(6,6-diaminohexyl)pyrrole-2,5-dione
SMILESNC(N)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H17N3O2/c11-8(12)4-2-1-3-7-13-9(14)5-6-10(13)15/h5-6,8H,1-4,7,11-12H2
InChIKeyDWOGWHSYUMVDMD-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.28
Rot. Bonds6

About 1-(6,6-diaminohexyl)pyrrole-2,5-dione

1-(6,6-diaminohexyl)pyrrole-2,5-dione (PubChem CID 134563094) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(6,6-diaminohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6,6-diaminohexyl)pyrrole-2,5-dione
PubChem CID134563094
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name1-(6,6-diaminohexyl)pyrrole-2,5-dione
SMILESNC(N)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H17N3O2/c11-8(12)4-2-1-3-7-13-9(14)5-6-10(13)15/h5-6,8H,1-4,7,11-12H2
InChIKeyDWOGWHSYUMVDMD-UHFFFAOYSA-N
XLogP-0.28
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-diaminohexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(6,6-diaminohexyl)pyrrole-2,5-dione (CID 134563094) is 1-(6,6-diaminohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6,6-diaminohexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6,6-diaminohexyl)pyrrole-2,5-dione is NC(N)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(6,6-diaminohexyl)pyrrole-2,5-dione?
The InChIKey is DWOGWHSYUMVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c11-8(12)4-2-1-3-7-13-9(14)5-6-10(13)15/h5-6,8H,1-4,7,11-12H2.
What are the key properties of 1-(6,6-diaminohexyl)pyrrole-2,5-dione?
1-(6,6-diaminohexyl)pyrrole-2,5-dione has a molecular weight of 211.26 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-diaminohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 134563094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).