2-iodo-1-naphthalen-1-ylbutane-1,3-dione

C14H11IO2 — CID 165350066

IUPAC2-iodo-1-naphthalen-1-ylbutane-1,3-dione
SMILESCC(=O)C(I)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H11IO2/c1-9(16)13(15)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3
InChIKeySAWCVBQSEQPIAR-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.42
Rot. Bonds3

About 2-iodo-1-naphthalen-1-ylbutane-1,3-dione

2-iodo-1-naphthalen-1-ylbutane-1,3-dione (PubChem CID 165350066) has the molecular formula C14H11IO2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 2-iodo-1-naphthalen-1-ylbutane-1,3-dione.

Molecular Properties

Compound Name2-iodo-1-naphthalen-1-ylbutane-1,3-dione
PubChem CID165350066
Molecular FormulaC14H11IO2
Molecular Weight338.14 g/mol
Exact Mass337.98
IUPAC Name2-iodo-1-naphthalen-1-ylbutane-1,3-dione
SMILESCC(=O)C(I)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H11IO2/c1-9(16)13(15)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3
InChIKeySAWCVBQSEQPIAR-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
naphthalene-1-carbonyl iodide
CID 87393513
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
sodium naphthalene-1-carbothioate
CID 134872711
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
CID 87145288
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056
(E)-4-hydroxy-3-naphthalen-1-ylpent-3-en-2-one
CID 15967864
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
magnesium;2-methylprop-2-enoate;naphthalene-1-carboxylate
CID 22987477

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-naphthalen-1-ylbutane-1,3-dione?
The IUPAC name of 2-iodo-1-naphthalen-1-ylbutane-1,3-dione (CID 165350066) is 2-iodo-1-naphthalen-1-ylbutane-1,3-dione.
What is the SMILES notation for 2-iodo-1-naphthalen-1-ylbutane-1,3-dione?
The canonical SMILES for 2-iodo-1-naphthalen-1-ylbutane-1,3-dione is CC(=O)C(I)C(=O)c1cccc2ccccc12.
What is the InChIKey of 2-iodo-1-naphthalen-1-ylbutane-1,3-dione?
The InChIKey is SAWCVBQSEQPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO2/c1-9(16)13(15)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3.
What are the key properties of 2-iodo-1-naphthalen-1-ylbutane-1,3-dione?
2-iodo-1-naphthalen-1-ylbutane-1,3-dione has a molecular weight of 338.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-naphthalen-1-ylbutane-1,3-dione is sourced from PubChem (CID 165350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).