7-methoxy-6-methyl-1-nitroanthracene-9,10-dione

C16H11NO5 — CID 134936765

IUPAC7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
SMILESCOc1cc2c(cc1C)C(=O)c1cccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C16H11NO5/c1-8-6-10-11(7-13(8)22-2)16(19)14-9(15(10)18)4-3-5-12(14)17(20)21/h3-7H,1-2H3
InChIKeyWPZLGNIOOULZMM-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.69
Rot. Bonds2

About 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione

7-methoxy-6-methyl-1-nitroanthracene-9,10-dione (PubChem CID 134936765) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
PubChem CID134936765
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
SMILESCOc1cc2c(cc1C)C(=O)c1cccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C16H11NO5/c1-8-6-10-11(7-13(8)22-2)16(19)14-9(15(10)18)4-3-5-12(14)17(20)21/h3-7H,1-2H3
InChIKeyWPZLGNIOOULZMM-UHFFFAOYSA-N
XLogP2.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.69
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'}

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Related Compounds

sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione
CID 134936639
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
1,5-dimethoxyfluoren-9-one
CID 19594782
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
11-nitrobenzo[a]phenalen-7-one
CID 11821842
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione?
The IUPAC name of 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione (CID 134936765) is 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione.
What is the SMILES notation for 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione?
The canonical SMILES for 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione is COc1cc2c(cc1C)C(=O)c1cccc([N+](=O)[O-])c1C2=O.
What is the InChIKey of 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione?
The InChIKey is WPZLGNIOOULZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-8-6-10-11(7-13(8)22-2)16(19)14-9(15(10)18)4-3-5-12(14)17(20)21/h3-7H,1-2H3.
What are the key properties of 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione?
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione has a molecular weight of 297.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methyl-1-nitroanthracene-9,10-dione is sourced from PubChem (CID 134936765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).