3-anilinooxan-4-one

C11H13NO2 — CID 175322067

IUPAC3-anilinooxan-4-one
SMILESO=C1CCOCC1Nc1ccccc1
InChIInChI=1S/C11H13NO2/c13-11-6-7-14-8-10(11)12-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChIKeyPBNXSIQBEGRDAK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.46
Rot. Bonds2

About 3-anilinooxan-4-one

3-anilinooxan-4-one (PubChem CID 175322067) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-anilinooxan-4-one.

Molecular Properties

Compound Name3-anilinooxan-4-one
PubChem CID175322067
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-anilinooxan-4-one
SMILESO=C1CCOCC1Nc1ccccc1
InChIInChI=1S/C11H13NO2/c13-11-6-7-14-8-10(11)12-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChIKeyPBNXSIQBEGRDAK-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyloxan-4-one
CID 95165340
2-anilino-4,4-dimethylcyclohexan-1-one
CID 57175118
3-benzyloxan-4-one
CID 58654175
(3R)-3-phenylmethoxyoxan-4-one
CID 59445816
(3R)-3-anilino-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 98524929
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
(3S,4R)-4-anilinooxolan-3-ol
CID 93383619
methyl 4-oxo-4-[[(2S)-1-oxo-1-[[(3R)-4-oxooxan-3-yl]amino]-3-phenylpropan-2-yl]amino]butanoate
CID 10833350
3-anilinocyclopentan-1-one
CID 18436296
2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
CID 82277834
3-sulfanyloxan-4-one
CID 57433279
3-bromooxan-4-one
CID 22224541

Frequently Asked Questions

What is the IUPAC name of 3-anilinooxan-4-one?
The IUPAC name of 3-anilinooxan-4-one (CID 175322067) is 3-anilinooxan-4-one.
What is the SMILES notation for 3-anilinooxan-4-one?
The canonical SMILES for 3-anilinooxan-4-one is O=C1CCOCC1Nc1ccccc1.
What is the InChIKey of 3-anilinooxan-4-one?
The InChIKey is PBNXSIQBEGRDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11-6-7-14-8-10(11)12-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2.
What are the key properties of 3-anilinooxan-4-one?
3-anilinooxan-4-one has a molecular weight of 191.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinooxan-4-one is sourced from PubChem (CID 175322067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).