2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde

C13H10O3 — CID 134866818

IUPAC2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
SMILESCC1=C(CC=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,7H,6H2,1H3
InChIKeyKRUXWRWFGHJJOO-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds2

About 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde

2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde (PubChem CID 134866818) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
PubChem CID134866818
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
SMILESCC1=C(CC=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,7H,6H2,1H3
InChIKeyKRUXWRWFGHJJOO-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
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'}

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Related Compounds

2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde
CID 135037634
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-methyl-3-propylinden-1-one
CID 10465047
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
CID 155412099
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde (CID 134866818) is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde is CC1=C(CC=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde?
The InChIKey is KRUXWRWFGHJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,7H,6H2,1H3.
What are the key properties of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde?
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde has a molecular weight of 214.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde is sourced from PubChem (CID 134866818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).