1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione

C20H12N2O6 — CID 5483103

IUPAC1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc(Nc3ccccc3)c21
InChIInChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)16-12(22(27)28)7-9-14(24)18(16)19(15)25/h1-9,21,23-24H
InChIKeyPHLHEYMNKXWDMC-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.53
Rot. Bonds3

About 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione

1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione (PubChem CID 5483103) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione
PubChem CID5483103
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc(Nc3ccccc3)c21
InChIInChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)16-12(22(27)28)7-9-14(24)18(16)19(15)25/h1-9,21,23-24H
InChIKeyPHLHEYMNKXWDMC-UHFFFAOYSA-N
XLogP3.53
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

What is the IUPAC name of 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione?
The IUPAC name of 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione (CID 5483103) is 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione?
The canonical SMILES for 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione is O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc(Nc3ccccc3)c21.
What is the InChIKey of 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione?
The InChIKey is PHLHEYMNKXWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)16-12(22(27)28)7-9-14(24)18(16)19(15)25/h1-9,21,23-24H.
What are the key properties of 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione?
1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione has a molecular weight of 376.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione is sourced from PubChem (CID 5483103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).