3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one

C18H21NO2 — CID 139972425

IUPAC3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one
SMILESCC1(ONc2ccccc2)C=CC2=C(CCCCC2)C1=O
InChIInChI=1S/C18H21NO2/c1-18(21-19-15-9-5-3-6-10-15)13-12-14-8-4-2-7-11-16(14)17(18)20/h3,5-6,9-10,12-13,19H,2,4,7-8,11H2,1H3
InChIKeyRWFQLTASEYBQDZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.19
Rot. Bonds3

About 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one

3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one (PubChem CID 139972425) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one.

Molecular Properties

Compound Name3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one
PubChem CID139972425
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one
SMILESCC1(ONc2ccccc2)C=CC2=C(CCCCC2)C1=O
InChIInChI=1S/C18H21NO2/c1-18(21-19-15-9-5-3-6-10-15)13-12-14-8-4-2-7-11-16(14)17(18)20/h3,5-6,9-10,12-13,19H,2,4,7-8,11H2,1H3
InChIKeyRWFQLTASEYBQDZ-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-anilinooxycycloheptan-1-one
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(2R)-2-anilinooxycyclohexan-1-one
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6-anilinooxy-6-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140987286
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CID 152776828
2-(anilinomethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 2812542
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CID 141490074
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CID 159505017
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CID 5378897
isocyanic acid;N-methoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one?
The IUPAC name of 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one (CID 139972425) is 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one.
What is the SMILES notation for 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one?
The canonical SMILES for 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one is CC1(ONc2ccccc2)C=CC2=C(CCCCC2)C1=O.
What is the InChIKey of 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one?
The InChIKey is RWFQLTASEYBQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(21-19-15-9-5-3-6-10-15)13-12-14-8-4-2-7-11-16(14)17(18)20/h3,5-6,9-10,12-13,19H,2,4,7-8,11H2,1H3.
What are the key properties of 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one?
3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one has a molecular weight of 283.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinooxy-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-one is sourced from PubChem (CID 139972425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).