1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione

C16H10N2O8 — CID 21413446

IUPAC1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
SMILESCOc1ccc([N+](=O)[O-])c2c1C(=O)c1c([N+](=O)[O-])ccc(OC)c1C2=O
InChIInChI=1S/C16H10N2O8/c1-25-9-5-3-7(17(21)22)11-13(9)15(19)12-8(18(23)24)4-6-10(26-2)14(12)16(11)20/h3-6H,1-2H3
InChIKeyUKYHPHKDJDQTAH-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.30
Rot. Bonds4

About 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione

1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione (PubChem CID 21413446) has the molecular formula C16H10N2O8 and a molecular weight of 358.26 g/mol. Its IUPAC name is 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
PubChem CID21413446
Molecular FormulaC16H10N2O8
Molecular Weight358.26 g/mol
Exact Mass358.04
IUPAC Name1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
SMILESCOc1ccc([N+](=O)[O-])c2c1C(=O)c1c([N+](=O)[O-])ccc(OC)c1C2=O
InChIInChI=1S/C16H10N2O8/c1-25-9-5-3-7(17(21)22)11-13(9)15(19)12-8(18(23)24)4-6-10(26-2)14(12)16(11)20/h3-6H,1-2H3
InChIKeyUKYHPHKDJDQTAH-UHFFFAOYSA-N
XLogP2.30
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-methoxy-9-nitropyrido[2,3-g]quinoline-5,10-dione
CID 142655224
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
2-fluoro-3-methoxy-N-methyl-6-nitroaniline
CID 66749284
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione?
The IUPAC name of 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione (CID 21413446) is 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione?
The canonical SMILES for 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione is COc1ccc([N+](=O)[O-])c2c1C(=O)c1c([N+](=O)[O-])ccc(OC)c1C2=O.
What is the InChIKey of 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione?
The InChIKey is UKYHPHKDJDQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8/c1-25-9-5-3-7(17(21)22)11-13(9)15(19)12-8(18(23)24)4-6-10(26-2)14(12)16(11)20/h3-6H,1-2H3.
What are the key properties of 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione?
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione has a molecular weight of 358.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione is sourced from PubChem (CID 21413446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).