3-(3-chloropropyl)naphthalene-1,2,4-trione

C13H11ClO3 — CID 91897968

IUPAC3-(3-chloropropyl)naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(CCCCl)C(=O)c2ccccc21
InChIInChI=1S/C13H11ClO3/c14-7-3-6-10-11(15)8-4-1-2-5-9(8)12(16)13(10)17/h1-2,4-5,10H,3,6-7H2
InChIKeyFOIQUFDCIZVOPA-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.27
Rot. Bonds3

About 3-(3-chloropropyl)naphthalene-1,2,4-trione

3-(3-chloropropyl)naphthalene-1,2,4-trione (PubChem CID 91897968) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-(3-chloropropyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(3-chloropropyl)naphthalene-1,2,4-trione
PubChem CID91897968
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name3-(3-chloropropyl)naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(CCCCl)C(=O)c2ccccc21
InChIInChI=1S/C13H11ClO3/c14-7-3-6-10-11(15)8-4-1-2-5-9(8)12(16)13(10)17/h1-2,4-5,10H,3,6-7H2
InChIKeyFOIQUFDCIZVOPA-UHFFFAOYSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(3-chloropropyl)naphthalene-1,2,4-trione (CID 91897968) is 3-(3-chloropropyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(3-chloropropyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(3-chloropropyl)naphthalene-1,2,4-trione is O=C1C(=O)C(CCCCl)C(=O)c2ccccc21.
What is the InChIKey of 3-(3-chloropropyl)naphthalene-1,2,4-trione?
The InChIKey is FOIQUFDCIZVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c14-7-3-6-10-11(15)8-4-1-2-5-9(8)12(16)13(10)17/h1-2,4-5,10H,3,6-7H2.
What are the key properties of 3-(3-chloropropyl)naphthalene-1,2,4-trione?
3-(3-chloropropyl)naphthalene-1,2,4-trione has a molecular weight of 250.68 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 91897968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).