2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid

C13H15NO3 — CID 70550819

IUPAC2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid
SMILESCC(=O)/C=C(\C)c1ccccc1NCC(=O)O
InChIInChI=1S/C13H15NO3/c1-9(7-10(2)15)11-5-3-4-6-12(11)14-8-13(16)17/h3-7,14H,8H2,1-2H3,(H,16,17)/b9-7+
InChIKeyOAQYUCWHOKKIKY-VQHVLOKHSA-N
MW233.27 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid

2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid (PubChem CID 70550819) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid
PubChem CID70550819
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid
SMILESCC(=O)/C=C(\C)c1ccccc1NCC(=O)O
InChIInChI=1S/C13H15NO3/c1-9(7-10(2)15)11-5-3-4-6-12(11)14-8-13(16)17/h3-7,14H,8H2,1-2H3,(H,16,17)/b9-7+
InChIKeyOAQYUCWHOKKIKY-VQHVLOKHSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-[2-[2-(methylamino)-2-oxoethanimidoyl]anilino]acetic acid
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CID 9103782
2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid
CID 135564271
4-phenylpent-3-en-2-one
CID 594380
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(E)-5-anilino-4-methylpent-3-en-2-one
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ethane;4-phenylpent-3-en-2-one
CID 123324566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid?
The IUPAC name of 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid (CID 70550819) is 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid.
What is the SMILES notation for 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid?
The canonical SMILES for 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid is CC(=O)/C=C(\C)c1ccccc1NCC(=O)O.
What is the InChIKey of 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid?
The InChIKey is OAQYUCWHOKKIKY-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(7-10(2)15)11-5-3-4-6-12(11)14-8-13(16)17/h3-7,14H,8H2,1-2H3,(H,16,17)/b9-7+.
What are the key properties of 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid?
2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid is sourced from PubChem (CID 70550819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).