7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one

C12H15NO2 — CID 90454209

IUPAC7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one
SMILESCCCc1cc(C)c2c(c1N)OC(=O)C2
InChIInChI=1S/C12H15NO2/c1-3-4-8-5-7(2)9-6-10(14)15-12(9)11(8)13/h5H,3-4,6,13H2,1-2H3
InChIKeyXUUNWTOWSPFXGV-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.99
Rot. Bonds2

About 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one

7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one (PubChem CID 90454209) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one
PubChem CID90454209
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one
SMILESCCCc1cc(C)c2c(c1N)OC(=O)C2
InChIInChI=1S/C12H15NO2/c1-3-4-8-5-7(2)9-6-10(14)15-12(9)11(8)13/h5H,3-4,6,13H2,1-2H3
InChIKeyXUUNWTOWSPFXGV-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 68107686
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CID 68177008
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CID 87192325
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CID 90089126
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CID 90089137
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CID 90454210
CID 90454210

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one (CID 90454209) is 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one is CCCc1cc(C)c2c(c1N)OC(=O)C2.
What is the InChIKey of 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one?
The InChIKey is XUUNWTOWSPFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-4-8-5-7(2)9-6-10(14)15-12(9)11(8)13/h5H,3-4,6,13H2,1-2H3.
What are the key properties of 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one?
7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-6-propyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 90454209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).