1-amino-8-chlorooct-2-en-4-one

C8H14ClNO — CID 174312735

IUPAC1-amino-8-chlorooct-2-en-4-one
SMILESNCC=CC(=O)CCCCCl
InChIInChI=1S/C8H14ClNO/c9-6-2-1-4-8(11)5-3-7-10/h3,5H,1-2,4,6-7,10H2
InChIKeyXQWOMGPVLYDJAW-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.48
Rot. Bonds6

About 1-amino-8-chlorooct-2-en-4-one

1-amino-8-chlorooct-2-en-4-one (PubChem CID 174312735) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-amino-8-chlorooct-2-en-4-one.

Molecular Properties

Compound Name1-amino-8-chlorooct-2-en-4-one
PubChem CID174312735
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-amino-8-chlorooct-2-en-4-one
SMILESNCC=CC(=O)CCCCCl
InChIInChI=1S/C8H14ClNO/c9-6-2-1-4-8(11)5-3-7-10/h3,5H,1-2,4,6-7,10H2
InChIKeyXQWOMGPVLYDJAW-UHFFFAOYSA-N
XLogP1.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-8-chlorooct-2-en-4-one?
The IUPAC name of 1-amino-8-chlorooct-2-en-4-one (CID 174312735) is 1-amino-8-chlorooct-2-en-4-one.
What is the SMILES notation for 1-amino-8-chlorooct-2-en-4-one?
The canonical SMILES for 1-amino-8-chlorooct-2-en-4-one is NCC=CC(=O)CCCCCl.
What is the InChIKey of 1-amino-8-chlorooct-2-en-4-one?
The InChIKey is XQWOMGPVLYDJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-6-2-1-4-8(11)5-3-7-10/h3,5H,1-2,4,6-7,10H2.
What are the key properties of 1-amino-8-chlorooct-2-en-4-one?
1-amino-8-chlorooct-2-en-4-one has a molecular weight of 175.66 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-chlorooct-2-en-4-one is sourced from PubChem (CID 174312735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).