1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione

C21H11F3N2O6 — CID 18970575

IUPAC1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
SMILESCc1cccc([N+](=O)[O-])c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C21H11F3N2O6/c1-7-3-2-4-8(26(31)32)18(7)25-19-16(23)14-13(15(22)17(19)24)20(29)11-9(27)5-6-10(28)12(11)21(14)30/h2-6,25,27-28H,1H3
InChIKeyQTMRUUPWOLLXJJ-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.25
Rot. Bonds3

About 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione

1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione (PubChem CID 18970575) has the molecular formula C21H11F3N2O6 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
PubChem CID18970575
Molecular FormulaC21H11F3N2O6
Molecular Weight444.32 g/mol
Exact Mass444.06
IUPAC Name1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
SMILESCc1cccc([N+](=O)[O-])c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C21H11F3N2O6/c1-7-3-2-4-8(26(31)32)18(7)25-19-16(23)14-13(15(22)17(19)24)20(29)11-9(27)5-6-10(28)12(11)21(14)30/h2-6,25,27-28H,1H3
InChIKeyQTMRUUPWOLLXJJ-UHFFFAOYSA-N
XLogP4.25
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione
CID 18970553
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-(ethylamino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione
CID 18970696
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
CID 18970561
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
5-bromo-3-methyl-N-(2-methyl-6-nitrophenyl)pyrazin-2-amine
CID 170960308
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione?
The IUPAC name of 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione (CID 18970575) is 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione?
The canonical SMILES for 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione is Cc1cccc([N+](=O)[O-])c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione?
The InChIKey is QTMRUUPWOLLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O6/c1-7-3-2-4-8(26(31)32)18(7)25-19-16(23)14-13(15(22)17(19)24)20(29)11-9(27)5-6-10(28)12(11)21(14)30/h2-6,25,27-28H,1H3.
What are the key properties of 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione?
1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione has a molecular weight of 444.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione is sourced from PubChem (CID 18970575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).