1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione

C23H17N3O3 — CID 12840853

IUPAC1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione
SMILESNc1c(C2=NCCO2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17N3O3/c24-20-16(23-25-10-11-29-23)12-17(26-13-6-2-1-3-7-13)18-19(20)22(28)15-9-5-4-8-14(15)21(18)27/h1-9,12,26H,10-11,24H2
InChIKeyWPYFRJXKTYWDRX-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.56
Rot. Bonds3

About 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione

1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione (PubChem CID 12840853) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione
PubChem CID12840853
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione
SMILESNc1c(C2=NCCO2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17N3O3/c24-20-16(23-25-10-11-29-23)12-17(26-13-6-2-1-3-7-13)18-19(20)22(28)15-9-5-4-8-14(15)21(18)27/h1-9,12,26H,10-11,24H2
InChIKeyWPYFRJXKTYWDRX-UHFFFAOYSA-N
XLogP3.56
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione with MolForge

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Related Compounds

sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione
CID 23316275
1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 7711277
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
6-amino-11-anilinotetracene-5,12-dione
CID 15531332
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione (CID 12840853) is 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione is Nc1c(C2=NCCO2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione?
The InChIKey is WPYFRJXKTYWDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c24-20-16(23-25-10-11-29-23)12-17(26-13-6-2-1-3-7-13)18-19(20)22(28)15-9-5-4-8-14(15)21(18)27/h1-9,12,26H,10-11,24H2.
What are the key properties of 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione?
1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione has a molecular weight of 383.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 12840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).