2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione

C19H11BrO2 — CID 71393417

IUPAC2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1(Br)c1ccccc1
InChIInChI=1S/C19H11BrO2/c20-19(14-8-2-1-3-9-14)17(21)15-10-12-6-4-5-7-13(12)11-16(15)18(19)22/h1-11H
InChIKeyPWQBMEDOIQKZQB-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.51
Rot. Bonds1

About 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione

2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione (PubChem CID 71393417) has the molecular formula C19H11BrO2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione
PubChem CID71393417
Molecular FormulaC19H11BrO2
Molecular Weight351.20 g/mol
Exact Mass349.99
IUPAC Name2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1(Br)c1ccccc1
InChIInChI=1S/C19H11BrO2/c20-19(14-8-2-1-3-9-14)17(21)15-10-12-6-4-5-7-13(12)11-16(15)18(19)22/h1-11H
InChIKeyPWQBMEDOIQKZQB-UHFFFAOYSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione (CID 71393417) is 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione is O=C1c2cc3ccccc3cc2C(=O)C1(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione?
The InChIKey is PWQBMEDOIQKZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrO2/c20-19(14-8-2-1-3-9-14)17(21)15-10-12-6-4-5-7-13(12)11-16(15)18(19)22/h1-11H.
What are the key properties of 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione?
2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione has a molecular weight of 351.20 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 71393417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).