5-(2-aminophenyl)-4-oxopentanoic acid

C11H13NO3 — CID 161359618

IUPAC5-(2-aminophenyl)-4-oxopentanoic acid
SMILESNc1ccccc1CC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3/c12-10-4-2-1-3-8(10)7-9(13)5-6-11(14)15/h1-4H,5-7,12H2,(H,14,15)
InChIKeyNTPNCMKZIVQESQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.25
Rot. Bonds5

About 5-(2-aminophenyl)-4-oxopentanoic acid

5-(2-aminophenyl)-4-oxopentanoic acid (PubChem CID 161359618) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-(2-aminophenyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-aminophenyl)-4-oxopentanoic acid
PubChem CID161359618
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name5-(2-aminophenyl)-4-oxopentanoic acid
SMILESNc1ccccc1CC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3/c12-10-4-2-1-3-8(10)7-9(13)5-6-11(14)15/h1-4H,5-7,12H2,(H,14,15)
InChIKeyNTPNCMKZIVQESQ-UHFFFAOYSA-N
XLogP1.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
2-(2-aminophenyl)acetyl bromide;hydrobromide
CID 71437218
CID 172781038
CID 172781038
2-(2-aminophenyl)-N,N-diphenylacetamide
CID 156705003
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
CID 107273041
2-(2-aminophenyl)acetic acid;pent-1-yne
CID 88718243
5-amino-4-oxopentanoic acid;2-naphthalen-1-ylacetic acid
CID 175124384
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
benzene-1,2-diamine;carbonic acid
CID 22256139
benzene-1,2-diamine;propanoic acid
CID 158630762
4,4-bis(2-aminophenyl)butanoic acid
CID 139607855
2-(2-aminophenyl)-N,N-dimethylacetamide;hydrochloride
CID 141352115

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)-4-oxopentanoic acid?
The IUPAC name of 5-(2-aminophenyl)-4-oxopentanoic acid (CID 161359618) is 5-(2-aminophenyl)-4-oxopentanoic acid.
What is the SMILES notation for 5-(2-aminophenyl)-4-oxopentanoic acid?
The canonical SMILES for 5-(2-aminophenyl)-4-oxopentanoic acid is Nc1ccccc1CC(=O)CCC(=O)O.
What is the InChIKey of 5-(2-aminophenyl)-4-oxopentanoic acid?
The InChIKey is NTPNCMKZIVQESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10-4-2-1-3-8(10)7-9(13)5-6-11(14)15/h1-4H,5-7,12H2,(H,14,15).
What are the key properties of 5-(2-aminophenyl)-4-oxopentanoic acid?
5-(2-aminophenyl)-4-oxopentanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)-4-oxopentanoic acid is sourced from PubChem (CID 161359618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).