1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione

C14H5N3O10 — CID 5484961

IUPAC1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
SMILESO=C1c2c([N+](=O)[O-])ccc(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H
InChIKeyZBTXWMXJWUFKMS-UHFFFAOYSA-N
MW375.21 g/mol
LogP1.60
Rot. Bonds3

About 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione

1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione (PubChem CID 5484961) has the molecular formula C14H5N3O10 and a molecular weight of 375.21 g/mol. Its IUPAC name is 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
PubChem CID5484961
Molecular FormulaC14H5N3O10
Molecular Weight375.21 g/mol
Exact Mass375.00
IUPAC Name1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
SMILESO=C1c2c([N+](=O)[O-])ccc(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H
InChIKeyZBTXWMXJWUFKMS-UHFFFAOYSA-N
XLogP1.60
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
CID 3724999
1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
CID 154412233
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258
CID 175981713
CID 175981713
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
CID 170846853
3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
CID 15883459
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione (CID 5484961) is 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione is O=C1c2c([N+](=O)[O-])ccc(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione?
The InChIKey is ZBTXWMXJWUFKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H.
What are the key properties of 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione?
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione has a molecular weight of 375.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione is sourced from PubChem (CID 5484961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).