1-(3-aminophenyl)-2-phenylethane-1,2-dione

C14H11NO2 — CID 18944432

IUPAC1-(3-aminophenyl)-2-phenylethane-1,2-dione
SMILESNc1cccc(C(=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO2/c15-12-8-4-7-11(9-12)14(17)13(16)10-5-2-1-3-6-10/h1-9H,15H2
InChIKeyICEMQLTXPRXQLU-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.33
Rot. Bonds3

About 1-(3-aminophenyl)-2-phenylethane-1,2-dione

1-(3-aminophenyl)-2-phenylethane-1,2-dione (PubChem CID 18944432) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-phenylethane-1,2-dione
PubChem CID18944432
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name1-(3-aminophenyl)-2-phenylethane-1,2-dione
SMILESNc1cccc(C(=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO2/c15-12-8-4-7-11(9-12)14(17)13(16)10-5-2-1-3-6-10/h1-9H,15H2
InChIKeyICEMQLTXPRXQLU-UHFFFAOYSA-N
XLogP2.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-phenylmethanone
CID 17817
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
CID 10428749
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
CID 159954068
(3-aminobenzoyl)azanium
CID 142343873
[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-(3-aminobenzoyl)benzoic acid
CID 18974175
cesium 3-aminobenzoate
CID 134897140
3-aminobenzoic acid;prop-1-yne
CID 88718779
[amino-(3-aminophenyl)methylidene]azanium
CID 6931095

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(3-aminophenyl)-2-phenylethane-1,2-dione (CID 18944432) is 1-(3-aminophenyl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(3-aminophenyl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(3-aminophenyl)-2-phenylethane-1,2-dione is Nc1cccc(C(=O)C(=O)c2ccccc2)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-phenylethane-1,2-dione?
The InChIKey is ICEMQLTXPRXQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c15-12-8-4-7-11(9-12)14(17)13(16)10-5-2-1-3-6-10/h1-9H,15H2.
What are the key properties of 1-(3-aminophenyl)-2-phenylethane-1,2-dione?
1-(3-aminophenyl)-2-phenylethane-1,2-dione has a molecular weight of 225.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 18944432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).