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

C14H12N2O2 — CID 18936582

IUPAC1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione
SMILESNc1cccc(C(=O)C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H12N2O2/c15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h1-8H,15-16H2
InChIKeyYBKGEZFTALRQIX-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.92
Rot. Bonds3

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

1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione (PubChem CID 18936582) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione
PubChem CID18936582
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione
SMILESNc1cccc(C(=O)C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H12N2O2/c15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h1-8H,15-16H2
InChIKeyYBKGEZFTALRQIX-UHFFFAOYSA-N
XLogP1.92
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3-diaminobenzamide;hydrochloride
CID 118989521
2,3-diaminobenzamide;dihydrochloride
CID 53422807
(2-aminophenyl)-phenylmethanone
CID 158207972
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
amino 2,3-diaminobenzoate
CID 66872276
(2-aminophenyl)-phenylmethanone;diphenylmethanone
CID 90112643
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
2,3-diaminobenzohydrazide
CID 54556928

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione (CID 18936582) is 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione is Nc1cccc(C(=O)C(=O)c2ccccc2)c1N.
What is the InChIKey of 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione?
The InChIKey is YBKGEZFTALRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h1-8H,15-16H2.
What are the key properties of 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione?
1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione has a molecular weight of 240.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 18936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).