7-(aminomethyl)oxepin-3-one

C7H9NO2 — CID 122696644

IUPAC7-(aminomethyl)oxepin-3-one
SMILESNCC1=CC=CC(=O)CO1
InChIInChI=1S/C7H9NO2/c8-4-7-3-1-2-6(9)5-10-7/h1-3H,4-5,8H2
InChIKeyWNROYFLIEOXQJA-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.02
Rot. Bonds1

About 7-(aminomethyl)oxepin-3-one

7-(aminomethyl)oxepin-3-one (PubChem CID 122696644) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 7-(aminomethyl)oxepin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)oxepin-3-one
PubChem CID122696644
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name7-(aminomethyl)oxepin-3-one
SMILESNCC1=CC=CC(=O)CO1
InChIInChI=1S/C7H9NO2/c8-4-7-3-1-2-6(9)5-10-7/h1-3H,4-5,8H2
InChIKeyWNROYFLIEOXQJA-UHFFFAOYSA-N
XLogP-0.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)oxepin-3-one?
The IUPAC name of 7-(aminomethyl)oxepin-3-one (CID 122696644) is 7-(aminomethyl)oxepin-3-one.
What is the SMILES notation for 7-(aminomethyl)oxepin-3-one?
The canonical SMILES for 7-(aminomethyl)oxepin-3-one is NCC1=CC=CC(=O)CO1.
What is the InChIKey of 7-(aminomethyl)oxepin-3-one?
The InChIKey is WNROYFLIEOXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-4-7-3-1-2-6(9)5-10-7/h1-3H,4-5,8H2.
What are the key properties of 7-(aminomethyl)oxepin-3-one?
7-(aminomethyl)oxepin-3-one has a molecular weight of 139.15 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)oxepin-3-one is sourced from PubChem (CID 122696644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).