sodium;1-nitroanthracene-9,10-dione;sulfanide

C14H8NNaO4S — CID 174790562

IUPACsodium;1-nitroanthracene-9,10-dione;sulfanide
SMILESO=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-].[Na+].[SH-]
InChIInChI=1S/C14H7NO4.Na.H2S/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19;;/h1-7H;;1H2/q;+1;/p-1
InChIKeyMZKAGQPTFCCFLU-UHFFFAOYSA-M
MW309.28 g/mol
LogP-0.90
Rot. Bonds1

About sodium;1-nitroanthracene-9,10-dione;sulfanide

sodium;1-nitroanthracene-9,10-dione;sulfanide (PubChem CID 174790562) has the molecular formula C14H8NNaO4S and a molecular weight of 309.28 g/mol. Its IUPAC name is sodium;1-nitroanthracene-9,10-dione;sulfanide.

Molecular Properties

Compound Namesodium;1-nitroanthracene-9,10-dione;sulfanide
PubChem CID174790562
Molecular FormulaC14H8NNaO4S
Molecular Weight309.28 g/mol
Exact Mass309.01
IUPAC Namesodium;1-nitroanthracene-9,10-dione;sulfanide
SMILESO=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-].[Na+].[SH-]
InChIInChI=1S/C14H7NO4.Na.H2S/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19;;/h1-7H;;1H2/q;+1;/p-1
InChIKeyMZKAGQPTFCCFLU-UHFFFAOYSA-M
XLogP-0.90
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
11-nitrobenzo[a]phenalen-7-one
CID 11821842
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
4-nitro-2-benzofuran-1,3-dione
CID 21631
1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
4-nitroisoindole-1,3-dione
CID 11779
2-chloro-1,3-dinitroanthracene-9,10-dione
CID 154104523
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719

Frequently Asked Questions

What is the IUPAC name of sodium;1-nitroanthracene-9,10-dione;sulfanide?
The IUPAC name of sodium;1-nitroanthracene-9,10-dione;sulfanide (CID 174790562) is sodium;1-nitroanthracene-9,10-dione;sulfanide.
What is the SMILES notation for sodium;1-nitroanthracene-9,10-dione;sulfanide?
The canonical SMILES for sodium;1-nitroanthracene-9,10-dione;sulfanide is O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-].[Na+].[SH-].
What is the InChIKey of sodium;1-nitroanthracene-9,10-dione;sulfanide?
The InChIKey is MZKAGQPTFCCFLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7NO4.Na.H2S/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19;;/h1-7H;;1H2/q;+1;/p-1.
What are the key properties of sodium;1-nitroanthracene-9,10-dione;sulfanide?
sodium;1-nitroanthracene-9,10-dione;sulfanide has a molecular weight of 309.28 g/mol, XLogP of -0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-nitroanthracene-9,10-dione;sulfanide is sourced from PubChem (CID 174790562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).