1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid

C14H6N2O14S2 — CID 3725000

IUPAC1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)
InChIKeyJJRLFGKLVBSIQX-UHFFFAOYSA-N
MW490.34 g/mol
LogP0.18
Rot. Bonds4

About 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid

1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid (PubChem CID 3725000) has the molecular formula C14H6N2O14S2 and a molecular weight of 490.34 g/mol. Its IUPAC name is 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid.

Molecular Properties

Compound Name1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid
PubChem CID3725000
Molecular FormulaC14H6N2O14S2
Molecular Weight490.34 g/mol
Exact Mass489.93
IUPAC Name1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)
InChIKeyJJRLFGKLVBSIQX-UHFFFAOYSA-N
XLogP0.18
TPSA269.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid?
The IUPAC name of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid (CID 3725000) is 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid.
What is the SMILES notation for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid?
The canonical SMILES for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid is O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21.
What is the InChIKey of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid?
The InChIKey is JJRLFGKLVBSIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30).
What are the key properties of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid?
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid has a molecular weight of 490.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid is sourced from PubChem (CID 3725000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).