1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid

C14H14N2O3 — CID 70522461

IUPAC1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid
SMILESCC(=O)c1ccccc1N.O=C(O)c1ccncc1
InChIInChI=1S/C8H9NO.C6H5NO2/c1-6(10)7-4-2-3-5-8(7)9;8-6(9)5-1-3-7-4-2-5/h2-5H,9H2,1H3;1-4H,(H,8,9)
InChIKeyRTVMFBIAYBVUAK-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.25
Rot. Bonds2

About 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid

1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid (PubChem CID 70522461) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid
PubChem CID70522461
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid
SMILESCC(=O)c1ccccc1N.O=C(O)c1ccncc1
InChIInChI=1S/C8H9NO.C6H5NO2/c1-6(10)7-4-2-3-5-8(7)9;8-6(9)5-1-3-7-4-2-5/h2-5H,9H2,1H3;1-4H,(H,8,9)
InChIKeyRTVMFBIAYBVUAK-UHFFFAOYSA-N
XLogP2.25
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid?
The IUPAC name of 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid (CID 70522461) is 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid?
The canonical SMILES for 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid is CC(=O)c1ccccc1N.O=C(O)c1ccncc1.
What is the InChIKey of 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid?
The InChIKey is RTVMFBIAYBVUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C6H5NO2/c1-6(10)7-4-2-3-5-8(7)9;8-6(9)5-1-3-7-4-2-5/h2-5H,9H2,1H3;1-4H,(H,8,9).
What are the key properties of 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid?
1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid is sourced from PubChem (CID 70522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).