1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione

C22H16N2O7 — CID 5360487

IUPAC1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
InChIKeyVOCYGZAHYQXJOF-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.06
Rot. Bonds5

About 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione

1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione (PubChem CID 5360487) has the molecular formula C22H16N2O7 and a molecular weight of 420.38 g/mol. Its IUPAC name is 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
PubChem CID5360487
Molecular FormulaC22H16N2O7
Molecular Weight420.38 g/mol
Exact Mass420.10
IUPAC Name1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
InChIKeyVOCYGZAHYQXJOF-UHFFFAOYSA-N
XLogP3.06
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione (CID 5360487) is 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione is O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.
What is the InChIKey of 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The InChIKey is VOCYGZAHYQXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2.
What are the key properties of 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione has a molecular weight of 420.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione is sourced from PubChem (CID 5360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).