5-(2-hydroxy-5-methylanilino)-5-oxopentanoate

C12H14NO4- — CID 7162461

IUPAC5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
SMILESCc1ccc(O)c(NC(=O)CCCC(=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-8-5-6-10(14)9(7-8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyMSEZOHYHAZFLDV-UHFFFAOYSA-M
MW236.25 g/mol
LogP0.56
Rot. Bonds5

About 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate

5-(2-hydroxy-5-methylanilino)-5-oxopentanoate (PubChem CID 7162461) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
PubChem CID7162461
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
SMILESCc1ccc(O)c(NC(=O)CCCC(=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-8-5-6-10(14)9(7-8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyMSEZOHYHAZFLDV-UHFFFAOYSA-M
XLogP0.56
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
N,N'-bis(2-hydroxy-5-methylphenyl)-2-methylpentanediamide
CID 20778624
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-hydroxy-5-methylphenyl)butanamide
CID 60562349
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
CID 108807985
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
3-(2-aminophenyl)-N-(2-hydroxy-5-methylphenyl)propanamide
CID 107273233
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
N-(2-hydroxy-5-nitrophenyl)-3-(4-methylphenyl)propanamide
CID 17342552
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate?
The IUPAC name of 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate (CID 7162461) is 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate.
What is the SMILES notation for 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate?
The canonical SMILES for 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate is Cc1ccc(O)c(NC(=O)CCCC(=O)[O-])c1.
What is the InChIKey of 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate?
The InChIKey is MSEZOHYHAZFLDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4/c1-8-5-6-10(14)9(7-8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate?
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate has a molecular weight of 236.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 7162461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).