1-naphthalen-1-ylbutane-1,2-dione

C14H12O2 — CID 139265593

IUPAC1-naphthalen-1-ylbutane-1,2-dione
SMILESCCC(=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O2/c1-2-13(15)14(16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKeyPNKXIVDFFJDXSS-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.00
Rot. Bonds3

About 1-naphthalen-1-ylbutane-1,2-dione

1-naphthalen-1-ylbutane-1,2-dione (PubChem CID 139265593) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-naphthalen-1-ylbutane-1,2-dione.

Molecular Properties

Compound Name1-naphthalen-1-ylbutane-1,2-dione
PubChem CID139265593
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name1-naphthalen-1-ylbutane-1,2-dione
SMILESCCC(=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O2/c1-2-13(15)14(16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKeyPNKXIVDFFJDXSS-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
1,8-dinaphthalen-1-yloctane-1,2,8-trione
CID 140639946
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
1,3-dinaphthalen-1-ylhexane-1,2,4-trione
CID 140639979
ethane;N-ethylnaphthalene-1-carboxamide;propane
CID 144944456
1-naphthalen-1-yldodecan-1-one
CID 3424169
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalene-1-carbonyl iodide
CID 87393513
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-ylbutane-1,2-dione?
The IUPAC name of 1-naphthalen-1-ylbutane-1,2-dione (CID 139265593) is 1-naphthalen-1-ylbutane-1,2-dione.
What is the SMILES notation for 1-naphthalen-1-ylbutane-1,2-dione?
The canonical SMILES for 1-naphthalen-1-ylbutane-1,2-dione is CCC(=O)C(=O)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-ylbutane-1,2-dione?
The InChIKey is PNKXIVDFFJDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-2-13(15)14(16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3.
What are the key properties of 1-naphthalen-1-ylbutane-1,2-dione?
1-naphthalen-1-ylbutane-1,2-dione has a molecular weight of 212.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-ylbutane-1,2-dione is sourced from PubChem (CID 139265593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).