4-aminooxepan-3-one

C6H11NO2 — CID 144595232

IUPAC4-aminooxepan-3-one
SMILESNC1CCCOCC1=O
InChIInChI=1S/C6H11NO2/c7-5-2-1-3-9-4-6(5)8/h5H,1-4,7H2
InChIKeyKDQLXJZYTJQEDV-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.31
Rot. Bonds

About 4-aminooxepan-3-one

4-aminooxepan-3-one (PubChem CID 144595232) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-aminooxepan-3-one.

Molecular Properties

Compound Name4-aminooxepan-3-one
PubChem CID144595232
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-aminooxepan-3-one
SMILESNC1CCCOCC1=O
InChIInChI=1S/C6H11NO2/c7-5-2-1-3-9-4-6(5)8/h5H,1-4,7H2
InChIKeyKDQLXJZYTJQEDV-UHFFFAOYSA-N
XLogP-0.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-aminooxepan-3-one?
The IUPAC name of 4-aminooxepan-3-one (CID 144595232) is 4-aminooxepan-3-one.
What is the SMILES notation for 4-aminooxepan-3-one?
The canonical SMILES for 4-aminooxepan-3-one is NC1CCCOCC1=O.
What is the InChIKey of 4-aminooxepan-3-one?
The InChIKey is KDQLXJZYTJQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c7-5-2-1-3-9-4-6(5)8/h5H,1-4,7H2.
What are the key properties of 4-aminooxepan-3-one?
4-aminooxepan-3-one has a molecular weight of 129.16 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxepan-3-one is sourced from PubChem (CID 144595232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).