9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

C16H9NO7 — CID 46872931

IUPAC9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1cc(O)ccc13)OCO2
InChIInChI=1S/C16H9NO7/c18-8-1-2-9-7(3-8)4-11(17(21)22)13-10(16(19)20)5-12-15(14(9)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
InChIKeyBWNOCXWHNUKJRI-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.03
Rot. Bonds2

About 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid (PubChem CID 46872931) has the molecular formula C16H9NO7 and a molecular weight of 327.25 g/mol. Its IUPAC name is 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
PubChem CID46872931
Molecular FormulaC16H9NO7
Molecular Weight327.25 g/mol
Exact Mass327.04
IUPAC Name9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1cc(O)ccc13)OCO2
InChIInChI=1S/C16H9NO7/c18-8-1-2-9-7(3-8)4-11(17(21)22)13-10(16(19)20)5-12-15(14(9)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
InChIKeyBWNOCXWHNUKJRI-UHFFFAOYSA-N
XLogP3.03
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
[(2S)-1-[(5R,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
CID 10839880
1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
CID 75069283
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294
4,5-dinitro-1,3-benzodioxole
CID 3723425
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid?
The IUPAC name of 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid (CID 46872931) is 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid.
What is the SMILES notation for 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid?
The canonical SMILES for 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid is O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1cc(O)ccc13)OCO2.
What is the InChIKey of 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid?
The InChIKey is BWNOCXWHNUKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO7/c18-8-1-2-9-7(3-8)4-11(17(21)22)13-10(16(19)20)5-12-15(14(9)13)24-6-23-12/h1-5,18H,6H2,(H,19,20).
What are the key properties of 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid?
9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid has a molecular weight of 327.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid is sourced from PubChem (CID 46872931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).