6-aminohex-5-ynal

C6H9NO — CID 163492423

IUPAC6-aminohex-5-ynal
SMILESNC#CCCCC=O
InChIInChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h6H,1-2,4,7H2
InChIKeyCNUQDDVKALIWST-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.28
Rot. Bonds3

About 6-aminohex-5-ynal

6-aminohex-5-ynal (PubChem CID 163492423) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 6-aminohex-5-ynal.

Molecular Properties

Compound Name6-aminohex-5-ynal
PubChem CID163492423
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name6-aminohex-5-ynal
SMILESNC#CCCCC=O
InChIInChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h6H,1-2,4,7H2
InChIKeyCNUQDDVKALIWST-UHFFFAOYSA-N
XLogP0.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-aminohex-5-ynal?
The IUPAC name of 6-aminohex-5-ynal (CID 163492423) is 6-aminohex-5-ynal.
What is the SMILES notation for 6-aminohex-5-ynal?
The canonical SMILES for 6-aminohex-5-ynal is NC#CCCCC=O.
What is the InChIKey of 6-aminohex-5-ynal?
The InChIKey is CNUQDDVKALIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h6H,1-2,4,7H2.
What are the key properties of 6-aminohex-5-ynal?
6-aminohex-5-ynal has a molecular weight of 111.14 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohex-5-ynal is sourced from PubChem (CID 163492423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).