2,5-dioxohexane-1,1,6,6-tetracarboximidamide

C10H18N8O2 — CID 87475133

IUPAC2,5-dioxohexane-1,1,6,6-tetracarboximidamide
SMILES[H]/N=C(\N)C(C(=O)CCC(=O)C(/C(N)=N/[H])/C(N)=N/[H])/C(N)=N/[H]
InChIInChI=1S/C10H18N8O2/c11-7(12)5(8(13)14)3(19)1-2-4(20)6(9(15)16)10(17)18/h5-6H,1-2H2,(H3,11,12)(H3,13,14)(H3,15,16)(H3,17,18)
InChIKeyRTCHKYALHSMILH-UHFFFAOYSA-N
MW282.31 g/mol
LogP-2.12
Rot. Bonds9

About 2,5-dioxohexane-1,1,6,6-tetracarboximidamide

2,5-dioxohexane-1,1,6,6-tetracarboximidamide (PubChem CID 87475133) has the molecular formula C10H18N8O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2,5-dioxohexane-1,1,6,6-tetracarboximidamide.

Molecular Properties

Compound Name2,5-dioxohexane-1,1,6,6-tetracarboximidamide
PubChem CID87475133
Molecular FormulaC10H18N8O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2,5-dioxohexane-1,1,6,6-tetracarboximidamide
SMILES[H]/N=C(\N)C(C(=O)CCC(=O)C(/C(N)=N/[H])/C(N)=N/[H])/C(N)=N/[H]
InChIInChI=1S/C10H18N8O2/c11-7(12)5(8(13)14)3(19)1-2-4(20)6(9(15)16)10(17)18/h5-6H,1-2H2,(H3,11,12)(H3,13,14)(H3,15,16)(H3,17,18)
InChIKeyRTCHKYALHSMILH-UHFFFAOYSA-N
XLogP-2.12
TPSA233.62 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.31
LogP ≤ 5-2.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxohexane-1,1,6,6-tetracarboximidamide?
The IUPAC name of 2,5-dioxohexane-1,1,6,6-tetracarboximidamide (CID 87475133) is 2,5-dioxohexane-1,1,6,6-tetracarboximidamide.
What is the SMILES notation for 2,5-dioxohexane-1,1,6,6-tetracarboximidamide?
The canonical SMILES for 2,5-dioxohexane-1,1,6,6-tetracarboximidamide is [H]/N=C(\N)C(C(=O)CCC(=O)C(/C(N)=N/[H])/C(N)=N/[H])/C(N)=N/[H].
What is the InChIKey of 2,5-dioxohexane-1,1,6,6-tetracarboximidamide?
The InChIKey is RTCHKYALHSMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N8O2/c11-7(12)5(8(13)14)3(19)1-2-4(20)6(9(15)16)10(17)18/h5-6H,1-2H2,(H3,11,12)(H3,13,14)(H3,15,16)(H3,17,18).
What are the key properties of 2,5-dioxohexane-1,1,6,6-tetracarboximidamide?
2,5-dioxohexane-1,1,6,6-tetracarboximidamide has a molecular weight of 282.31 g/mol, XLogP of -2.12, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxohexane-1,1,6,6-tetracarboximidamide is sourced from PubChem (CID 87475133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).