2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde

C13H9BrO3 — CID 135037634

IUPAC2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde
SMILESO=CCC1=C(CBr)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrO3/c14-7-11-10(5-6-15)12(16)8-3-1-2-4-9(8)13(11)17/h1-4,6H,5,7H2
InChIKeySAUFUTNULNMKCV-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.35
Rot. Bonds3

About 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde

2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde (PubChem CID 135037634) has the molecular formula C13H9BrO3 and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde
PubChem CID135037634
Molecular FormulaC13H9BrO3
Molecular Weight293.12 g/mol
Exact Mass291.97
IUPAC Name2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde
SMILESO=CCC1=C(CBr)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrO3/c14-7-11-10(5-6-15)12(16)8-3-1-2-4-9(8)13(11)17/h1-4,6H,5,7H2
InChIKeySAUFUTNULNMKCV-UHFFFAOYSA-N
XLogP2.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785695
CID 158261979
CID 158261979
lithium;hydride;2-phenylacetaldehyde
CID 173089556
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde (CID 135037634) is 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde is O=CCC1=C(CBr)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde?
The InChIKey is SAUFUTNULNMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO3/c14-7-11-10(5-6-15)12(16)8-3-1-2-4-9(8)13(11)17/h1-4,6H,5,7H2.
What are the key properties of 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde?
2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde has a molecular weight of 293.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 135037634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).