1,4,5-trihydroxy-8-nitroanthracene-9,10-dione

C14H7NO7 — CID 3116509

IUPAC1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C14H7NO7/c16-6-2-1-5(15(21)22)9-10(6)14(20)12-8(18)4-3-7(17)11(12)13(9)19/h1-4,16-18H
InChIKeyPPXPCKBOIVQWQT-UHFFFAOYSA-N
MW301.21 g/mol
LogP1.49
Rot. Bonds1

About 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione

1,4,5-trihydroxy-8-nitroanthracene-9,10-dione (PubChem CID 3116509) has the molecular formula C14H7NO7 and a molecular weight of 301.21 g/mol. Its IUPAC name is 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
PubChem CID3116509
Molecular FormulaC14H7NO7
Molecular Weight301.21 g/mol
Exact Mass301.02
IUPAC Name1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C14H7NO7/c16-6-2-1-5(15(21)22)9-10(6)14(20)12-8(18)4-3-7(17)11(12)13(9)19/h1-4,16-18H
InChIKeyPPXPCKBOIVQWQT-UHFFFAOYSA-N
XLogP1.49
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

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CID 174738241
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
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-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
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
CID 18970575
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione?
The IUPAC name of 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione (CID 3116509) is 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione?
The canonical SMILES for 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.
What is the InChIKey of 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione?
The InChIKey is PPXPCKBOIVQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO7/c16-6-2-1-5(15(21)22)9-10(6)14(20)12-8(18)4-3-7(17)11(12)13(9)19/h1-4,16-18H.
What are the key properties of 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione?
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione has a molecular weight of 301.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-8-nitroanthracene-9,10-dione is sourced from PubChem (CID 3116509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).