1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid

C16H17NO4 — CID 66728198

IUPAC1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid
SMILESCC(=O)c1cccc(N)c1.Cc1cccc(O)c1C(=O)O
InChIInChI=1S/C8H9NO.C8H8O3/c1-6(10)7-3-2-4-8(9)5-7;1-5-3-2-4-6(9)7(5)8(10)11/h2-5H,9H2,1H3;2-4,9H,1H3,(H,10,11)
InChIKeyYJFIDZNKDGYOLZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.87
Rot. Bonds2

About 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid

1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid (PubChem CID 66728198) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid
PubChem CID66728198
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid
SMILESCC(=O)c1cccc(N)c1.Cc1cccc(O)c1C(=O)O
InChIInChI=1S/C8H9NO.C8H8O3/c1-6(10)7-3-2-4-8(9)5-7;1-5-3-2-4-6(9)7(5)8(10)11/h2-5H,9H2,1H3;2-4,9H,1H3,(H,10,11)
InChIKeyYJFIDZNKDGYOLZ-UHFFFAOYSA-N
XLogP2.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid (CID 66728198) is 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid is CC(=O)c1cccc(N)c1.Cc1cccc(O)c1C(=O)O.
What is the InChIKey of 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid?
The InChIKey is YJFIDZNKDGYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C8H8O3/c1-6(10)7-3-2-4-8(9)5-7;1-5-3-2-4-6(9)7(5)8(10)11/h2-5H,9H2,1H3;2-4,9H,1H3,(H,10,11).
What are the key properties of 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid?
1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)ethanone;2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 66728198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).