1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione

C16H11NO6 — CID 3919311

IUPAC1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
SMILESCOc1c(C)c([N+](=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6/c1-7-12(17(21)22)15(20)10-11(16(7)23-2)14(19)9-6-4-3-5-8(9)13(10)18/h3-6,20H,1-2H3
InChIKeyJUHKCMCQUIOVST-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds2

About 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione

1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione (PubChem CID 3919311) has the molecular formula C16H11NO6 and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
PubChem CID3919311
Molecular FormulaC16H11NO6
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
SMILESCOc1c(C)c([N+](=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6/c1-7-12(17(21)22)15(20)10-11(16(7)23-2)14(19)9-6-4-3-5-8(9)13(10)18/h3-6,20H,1-2H3
InChIKeyJUHKCMCQUIOVST-UHFFFAOYSA-N
XLogP2.39
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate
CID 102417965
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
2-(2-methoxy-3,4,5,6-tetramethylphenyl)phenol
CID 21315494
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
CID 70603510
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
CID 58335338
1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
CID 5182448
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione (CID 3919311) is 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione is COc1c(C)c([N+](=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione?
The InChIKey is JUHKCMCQUIOVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO6/c1-7-12(17(21)22)15(20)10-11(16(7)23-2)14(19)9-6-4-3-5-8(9)13(10)18/h3-6,20H,1-2H3.
What are the key properties of 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione?
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione has a molecular weight of 313.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione is sourced from PubChem (CID 3919311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).