3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one

C10H17NO2 — CID 142285008

IUPAC3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one
SMILESCC(C)C1=CCC(C)(N)COC1=O
InChIInChI=1S/C10H17NO2/c1-7(2)8-4-5-10(3,11)6-13-9(8)12/h4,7H,5-6,11H2,1-3H3
InChIKeyDNULGGVEMCWZTE-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.23
Rot. Bonds1

About 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one

3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one (PubChem CID 142285008) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one.

Molecular Properties

Compound Name3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one
PubChem CID142285008
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one
SMILESCC(C)C1=CCC(C)(N)COC1=O
InChIInChI=1S/C10H17NO2/c1-7(2)8-4-5-10(3,11)6-13-9(8)12/h4,7H,5-6,11H2,1-3H3
InChIKeyDNULGGVEMCWZTE-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one?
The IUPAC name of 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one (CID 142285008) is 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one.
What is the SMILES notation for 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one?
The canonical SMILES for 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one is CC(C)C1=CCC(C)(N)COC1=O.
What is the InChIKey of 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one?
The InChIKey is DNULGGVEMCWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(2)8-4-5-10(3,11)6-13-9(8)12/h4,7H,5-6,11H2,1-3H3.
What are the key properties of 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one?
3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one has a molecular weight of 183.25 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-6-propan-2-yl-2,4-dihydrooxepin-7-one is sourced from PubChem (CID 142285008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).