1,8-dinitroanthracene-9,10-dione;ethanol

C16H12N2O7 — CID 159527606

IUPAC1,8-dinitroanthracene-9,10-dione;ethanol
SMILESCCO.O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H6N2O6.C2H6O/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22;1-2-3/h1-6H;3H,2H2,1H3
InChIKeyMCORSUXQEQLKNR-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.28
Rot. Bonds2

About 1,8-dinitroanthracene-9,10-dione;ethanol

1,8-dinitroanthracene-9,10-dione;ethanol (PubChem CID 159527606) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1,8-dinitroanthracene-9,10-dione;ethanol.

Molecular Properties

Compound Name1,8-dinitroanthracene-9,10-dione;ethanol
PubChem CID159527606
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name1,8-dinitroanthracene-9,10-dione;ethanol
SMILESCCO.O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H6N2O6.C2H6O/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22;1-2-3/h1-6H;3H,2H2,1H3
InChIKeyMCORSUXQEQLKNR-UHFFFAOYSA-N
XLogP2.28
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
11-nitrobenzo[a]phenalen-7-one
CID 11821842
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
CID 163260562
4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione
CID 91091643
4-nitro-2-benzofuran-1,3-dione
CID 21631
4-nitroisoindole-1,3-dione
CID 11779
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074

Frequently Asked Questions

What is the IUPAC name of 1,8-dinitroanthracene-9,10-dione;ethanol?
The IUPAC name of 1,8-dinitroanthracene-9,10-dione;ethanol (CID 159527606) is 1,8-dinitroanthracene-9,10-dione;ethanol.
What is the SMILES notation for 1,8-dinitroanthracene-9,10-dione;ethanol?
The canonical SMILES for 1,8-dinitroanthracene-9,10-dione;ethanol is CCO.O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 1,8-dinitroanthracene-9,10-dione;ethanol?
The InChIKey is MCORSUXQEQLKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O6.C2H6O/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22;1-2-3/h1-6H;3H,2H2,1H3.
What are the key properties of 1,8-dinitroanthracene-9,10-dione;ethanol?
1,8-dinitroanthracene-9,10-dione;ethanol has a molecular weight of 344.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dinitroanthracene-9,10-dione;ethanol is sourced from PubChem (CID 159527606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).