3-(2-methylpropanoyl)naphthalene-1,2-dione

C14H12O3 — CID 86223876

IUPAC3-(2-methylpropanoyl)naphthalene-1,2-dione
SMILESCC(C)C(=O)C1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O3/c1-8(2)12(15)11-7-9-5-3-4-6-10(9)13(16)14(11)17/h3-8H,1-2H3
InChIKeySRRIEADTGINVNK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.06
Rot. Bonds2

About 3-(2-methylpropanoyl)naphthalene-1,2-dione

3-(2-methylpropanoyl)naphthalene-1,2-dione (PubChem CID 86223876) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name3-(2-methylpropanoyl)naphthalene-1,2-dione
PubChem CID86223876
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3-(2-methylpropanoyl)naphthalene-1,2-dione
SMILESCC(C)C(=O)C1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O3/c1-8(2)12(15)11-7-9-5-3-4-6-10(9)13(16)14(11)17/h3-8H,1-2H3
InChIKeySRRIEADTGINVNK-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboxamide
CID 45084239
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
2-methyl-1-[4-(2-methylphenyl)phenyl]propan-1-one
CID 82044354
CID 118898551
CID 118898551
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
CID 143724181
propan-2-yl 1,4-dioxonaphthalene-2-carboxylate
CID 134936280
ethane;bis(fluoren-9-one);methanol
CID 162250310
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
2-phenylinden-1-one
CID 10878305
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)naphthalene-1,2-dione?
The IUPAC name of 3-(2-methylpropanoyl)naphthalene-1,2-dione (CID 86223876) is 3-(2-methylpropanoyl)naphthalene-1,2-dione.
What is the SMILES notation for 3-(2-methylpropanoyl)naphthalene-1,2-dione?
The canonical SMILES for 3-(2-methylpropanoyl)naphthalene-1,2-dione is CC(C)C(=O)C1=Cc2ccccc2C(=O)C1=O.
What is the InChIKey of 3-(2-methylpropanoyl)naphthalene-1,2-dione?
The InChIKey is SRRIEADTGINVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-8(2)12(15)11-7-9-5-3-4-6-10(9)13(16)14(11)17/h3-8H,1-2H3.
What are the key properties of 3-(2-methylpropanoyl)naphthalene-1,2-dione?
3-(2-methylpropanoyl)naphthalene-1,2-dione has a molecular weight of 228.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)naphthalene-1,2-dione is sourced from PubChem (CID 86223876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).