(1,4-dioxonaphthalen-2-yl) formate

C11H6O4 — CID 175556159

IUPAC(1,4-dioxonaphthalen-2-yl) formate
SMILESO=COC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H6O4/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-6H
InChIKeySXMGBRIRFCFPDH-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.12
Rot. Bonds2

About (1,4-dioxonaphthalen-2-yl) formate

(1,4-dioxonaphthalen-2-yl) formate (PubChem CID 175556159) has the molecular formula C11H6O4 and a molecular weight of 202.17 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) formate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) formate
PubChem CID175556159
Molecular FormulaC11H6O4
Molecular Weight202.17 g/mol
Exact Mass202.03
IUPAC Name(1,4-dioxonaphthalen-2-yl) formate
SMILESO=COC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H6O4/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-6H
InChIKeySXMGBRIRFCFPDH-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1,4-dioxonaphthalen-2-yl) formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethoxy)naphthalene-1,4-dione
CID 139943369
(1,4-dioxonaphthalen-2-yl) benzenesulfonate
CID 23275962
2-cyclopropyloxynaphthalene-1,4-dione
CID 139943522
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669
2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
2-methylnaphthalene-1,4-dione
CID 102070817
2-chloronaphthalene-1,4-dione
CID 12503870
2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
CID 144551872
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) formate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) formate (CID 175556159) is (1,4-dioxonaphthalen-2-yl) formate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) formate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) formate is O=COC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) formate?
The InChIKey is SXMGBRIRFCFPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O4/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-6H.
What are the key properties of (1,4-dioxonaphthalen-2-yl) formate?
(1,4-dioxonaphthalen-2-yl) formate has a molecular weight of 202.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl) formate is sourced from PubChem (CID 175556159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).