2-amino-5-oxohexanedial

C6H9NO3 — CID 88902116

IUPAC2-amino-5-oxohexanedial
SMILESNC(C=O)CCC(=O)C=O
InChIInChI=1S/C6H9NO3/c7-5(3-8)1-2-6(10)4-9/h3-5H,1-2,7H2
InChIKeyOEISFZPNDUUUCF-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.94
Rot. Bonds5

About 2-amino-5-oxohexanedial

2-amino-5-oxohexanedial (PubChem CID 88902116) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-amino-5-oxohexanedial.

Molecular Properties

Compound Name2-amino-5-oxohexanedial
PubChem CID88902116
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-amino-5-oxohexanedial
SMILESNC(C=O)CCC(=O)C=O
InChIInChI=1S/C6H9NO3/c7-5(3-8)1-2-6(10)4-9/h3-5H,1-2,7H2
InChIKeyOEISFZPNDUUUCF-UHFFFAOYSA-N
XLogP-0.94
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxohexanedial?
The IUPAC name of 2-amino-5-oxohexanedial (CID 88902116) is 2-amino-5-oxohexanedial.
What is the SMILES notation for 2-amino-5-oxohexanedial?
The canonical SMILES for 2-amino-5-oxohexanedial is NC(C=O)CCC(=O)C=O.
What is the InChIKey of 2-amino-5-oxohexanedial?
The InChIKey is OEISFZPNDUUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c7-5(3-8)1-2-6(10)4-9/h3-5H,1-2,7H2.
What are the key properties of 2-amino-5-oxohexanedial?
2-amino-5-oxohexanedial has a molecular weight of 143.14 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxohexanedial is sourced from PubChem (CID 88902116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).