2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione

C23H13ClO2 — CID 10450950

IUPAC2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2(Cl)c3ccccc3-c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C23H13ClO2/c24-23(20-13-21(25)16-9-1-2-10-17(16)22(20)26)18-11-5-3-7-14(18)15-8-4-6-12-19(15)23/h1-13H
InChIKeySNELLPFTXPMWAT-UHFFFAOYSA-N
MW356.81 g/mol
LogP5.16
Rot. Bonds1

About 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione

2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione (PubChem CID 10450950) has the molecular formula C23H13ClO2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione
PubChem CID10450950
Molecular FormulaC23H13ClO2
Molecular Weight356.81 g/mol
Exact Mass356.06
IUPAC Name2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2(Cl)c3ccccc3-c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C23H13ClO2/c24-23(20-13-21(25)16-9-1-2-10-17(16)22(20)26)18-11-5-3-7-14(18)15-8-4-6-12-19(15)23/h1-13H
InChIKeySNELLPFTXPMWAT-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione (CID 10450950) is 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione is O=C1C=C(C2(Cl)c3ccccc3-c3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione?
The InChIKey is SNELLPFTXPMWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClO2/c24-23(20-13-21(25)16-9-1-2-10-17(16)22(20)26)18-11-5-3-7-14(18)15-8-4-6-12-19(15)23/h1-13H.
What are the key properties of 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione?
2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione has a molecular weight of 356.81 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chlorofluoren-9-yl)naphthalene-1,4-dione is sourced from PubChem (CID 10450950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).