1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid

C16H13NO8 — CID 10521564

IUPAC1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid
SMILESCOC(=O)C(C(=O)OC)c1c(C(=O)O)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H13NO8/c1-24-15(20)13(16(21)25-2)12-9-6-4-3-5-8(9)11(17(22)23)7-10(12)14(18)19/h3-7,13H,1-2H3,(H,18,19)
InChIKeyOKXHHSORNQTRRW-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.88
Rot. Bonds5

About 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid

1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid (PubChem CID 10521564) has the molecular formula C16H13NO8 and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid
PubChem CID10521564
Molecular FormulaC16H13NO8
Molecular Weight347.28 g/mol
Exact Mass347.06
IUPAC Name1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid
SMILESCOC(=O)C(C(=O)OC)c1c(C(=O)O)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H13NO8/c1-24-15(20)13(16(21)25-2)12-9-6-4-3-5-8(9)11(17(22)23)7-10(12)14(18)19/h3-7,13H,1-2H3,(H,18,19)
InChIKeyOKXHHSORNQTRRW-UHFFFAOYSA-N
XLogP1.88
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid?
The IUPAC name of 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid (CID 10521564) is 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid is COC(=O)C(C(=O)OC)c1c(C(=O)O)cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid?
The InChIKey is OKXHHSORNQTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO8/c1-24-15(20)13(16(21)25-2)12-9-6-4-3-5-8(9)11(17(22)23)7-10(12)14(18)19/h3-7,13H,1-2H3,(H,18,19).
What are the key properties of 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid?
1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid has a molecular weight of 347.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10521564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).