1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione

C18H9NO6S — CID 154412233

IUPAC1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(-c3cccs3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C18H9NO6S/c20-10-5-3-8(12-2-1-7-26-12)13-15(10)18(23)16-11(21)6-4-9(19(24)25)14(16)17(13)22/h1-7,20-21H
InChIKeyIZCJMNQHJUQSBZ-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.51
Rot. Bonds2

About 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione

1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione (PubChem CID 154412233) has the molecular formula C18H9NO6S and a molecular weight of 367.34 g/mol. Its IUPAC name is 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
PubChem CID154412233
Molecular FormulaC18H9NO6S
Molecular Weight367.34 g/mol
Exact Mass367.02
IUPAC Name1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(-c3cccs3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C18H9NO6S/c20-10-5-3-8(12-2-1-7-26-12)13-15(10)18(23)16-11(21)6-4-9(19(24)25)14(16)17(13)22/h1-7,20-21H
InChIKeyIZCJMNQHJUQSBZ-UHFFFAOYSA-N
XLogP3.51
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione (CID 154412233) is 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione is O=C1c2c(O)ccc(-c3cccs3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.
What is the InChIKey of 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione?
The InChIKey is IZCJMNQHJUQSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NO6S/c20-10-5-3-8(12-2-1-7-26-12)13-15(10)18(23)16-11(21)6-4-9(19(24)25)14(16)17(13)22/h1-7,20-21H.
What are the key properties of 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione?
1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione has a molecular weight of 367.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione is sourced from PubChem (CID 154412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).