6-nitro-9,10-dioxoanthracene-1-sulfonic acid

C14H7NO7S — CID 21410236

IUPAC6-nitro-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1cccc2S(=O)(=O)O
InChIInChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(23(20,21)22)12(9)14(17)8-5-4-7(15(18)19)6-10(8)13/h1-6H,(H,20,21,22)
InChIKeyJVVHZXVBCSVMTD-UHFFFAOYSA-N
MW333.28 g/mol
LogP1.62
Rot. Bonds2

About 6-nitro-9,10-dioxoanthracene-1-sulfonic acid

6-nitro-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 21410236) has the molecular formula C14H7NO7S and a molecular weight of 333.28 g/mol. Its IUPAC name is 6-nitro-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name6-nitro-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID21410236
Molecular FormulaC14H7NO7S
Molecular Weight333.28 g/mol
Exact Mass332.99
IUPAC Name6-nitro-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1cccc2S(=O)(=O)O
InChIInChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(23(20,21)22)12(9)14(17)8-5-4-7(15(18)19)6-10(8)13/h1-6H,(H,20,21,22)
InChIKeyJVVHZXVBCSVMTD-UHFFFAOYSA-N
XLogP1.62
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
CID 87729944
CID 87729944
19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid
CID 18788010
(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
CID 157056550
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
biphenylene-1,5-disulfonic acid
CID 165163925
1,3,7-trinitrofluoren-9-one
CID 3117442

Frequently Asked Questions

What is the IUPAC name of 6-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 6-nitro-9,10-dioxoanthracene-1-sulfonic acid (CID 21410236) is 6-nitro-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 6-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 6-nitro-9,10-dioxoanthracene-1-sulfonic acid is O=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1cccc2S(=O)(=O)O.
What is the InChIKey of 6-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is JVVHZXVBCSVMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(23(20,21)22)12(9)14(17)8-5-4-7(15(18)19)6-10(8)13/h1-6H,(H,20,21,22).
What are the key properties of 6-nitro-9,10-dioxoanthracene-1-sulfonic acid?
6-nitro-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 333.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 21410236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).