4-amino-5-oxoheptanal

C7H13NO2 — CID 54545613

IUPAC4-amino-5-oxoheptanal
SMILESCCC(=O)C(N)CCC=O
InChIInChI=1S/C7H13NO2/c1-2-7(10)6(8)4-3-5-9/h5-6H,2-4,8H2,1H3
InChIKeyZGILRLBCJRQNMZ-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.27
Rot. Bonds5

About 4-amino-5-oxoheptanal

4-amino-5-oxoheptanal (PubChem CID 54545613) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-amino-5-oxoheptanal.

Molecular Properties

Compound Name4-amino-5-oxoheptanal
PubChem CID54545613
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-amino-5-oxoheptanal
SMILESCCC(=O)C(N)CCC=O
InChIInChI=1S/C7H13NO2/c1-2-7(10)6(8)4-3-5-9/h5-6H,2-4,8H2,1H3
InChIKeyZGILRLBCJRQNMZ-UHFFFAOYSA-N
XLogP0.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxoheptanal?
The IUPAC name of 4-amino-5-oxoheptanal (CID 54545613) is 4-amino-5-oxoheptanal.
What is the SMILES notation for 4-amino-5-oxoheptanal?
The canonical SMILES for 4-amino-5-oxoheptanal is CCC(=O)C(N)CCC=O.
What is the InChIKey of 4-amino-5-oxoheptanal?
The InChIKey is ZGILRLBCJRQNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-7(10)6(8)4-3-5-9/h5-6H,2-4,8H2,1H3.
What are the key properties of 4-amino-5-oxoheptanal?
4-amino-5-oxoheptanal has a molecular weight of 143.19 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxoheptanal is sourced from PubChem (CID 54545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).