1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol

C13H13NO6 — CID 118586883

IUPAC1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol
SMILESCOC(OC)c1c(O)c(O)c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H13NO6/c1-19-13(20-2)9-7-5-3-4-6-8(7)10(14(17)18)12(16)11(9)15/h3-6,13,15-16H,1-2H3
InChIKeyITHQSYNAYUIWQU-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.45
Rot. Bonds4

About 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol

1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol (PubChem CID 118586883) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol.

Molecular Properties

Compound Name1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol
PubChem CID118586883
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol
SMILESCOC(OC)c1c(O)c(O)c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H13NO6/c1-19-13(20-2)9-7-5-3-4-6-8(7)10(14(17)18)12(16)11(9)15/h3-6,13,15-16H,1-2H3
InChIKeyITHQSYNAYUIWQU-UHFFFAOYSA-N
XLogP2.45
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol?
The IUPAC name of 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol (CID 118586883) is 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol.
What is the SMILES notation for 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol?
The canonical SMILES for 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol is COC(OC)c1c(O)c(O)c([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol?
The InChIKey is ITHQSYNAYUIWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-19-13(20-2)9-7-5-3-4-6-8(7)10(14(17)18)12(16)11(9)15/h3-6,13,15-16H,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol?
1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol has a molecular weight of 279.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol is sourced from PubChem (CID 118586883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).