2-anilino-1-(3,4-dihydroxyphenyl)ethanone

C14H13NO3 — CID 765371

IUPAC2-anilino-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CNc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H13NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,15-17H,9H2
InChIKeyRXJOJYUBIMDMHK-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.39
Rot. Bonds4

About 2-anilino-1-(3,4-dihydroxyphenyl)ethanone

2-anilino-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 765371) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-anilino-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-anilino-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID765371
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-anilino-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CNc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H13NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,15-17H,9H2
InChIKeyRXJOJYUBIMDMHK-UHFFFAOYSA-N
XLogP2.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-anilino-1-(3,4-dihydroxyphenyl)ethanone (CID 765371) is 2-anilino-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-anilino-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-anilino-1-(3,4-dihydroxyphenyl)ethanone is O=C(CNc1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-anilino-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is RXJOJYUBIMDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,15-17H,9H2.
What are the key properties of 2-anilino-1-(3,4-dihydroxyphenyl)ethanone?
2-anilino-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 243.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 765371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).