2-bromophenanthrene-9,10-dione

C14H7BrO2 — CID 12678912

IUPAC2-bromophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(Br)ccc2-c2ccccc21
InChIInChI=1S/C14H7BrO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H
InChIKeyDSHTXZUCUCBRAF-UHFFFAOYSA-N
MW287.11 g/mol
LogP3.50
Rot. Bonds

About 2-bromophenanthrene-9,10-dione

2-bromophenanthrene-9,10-dione (PubChem CID 12678912) has the molecular formula C14H7BrO2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-bromophenanthrene-9,10-dione.

Molecular Properties

Compound Name2-bromophenanthrene-9,10-dione
PubChem CID12678912
Molecular FormulaC14H7BrO2
Molecular Weight287.11 g/mol
Exact Mass285.96
IUPAC Name2-bromophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(Br)ccc2-c2ccccc21
InChIInChI=1S/C14H7BrO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H
InChIKeyDSHTXZUCUCBRAF-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromophenanthrene-9,10-dione?
The IUPAC name of 2-bromophenanthrene-9,10-dione (CID 12678912) is 2-bromophenanthrene-9,10-dione.
What is the SMILES notation for 2-bromophenanthrene-9,10-dione?
The canonical SMILES for 2-bromophenanthrene-9,10-dione is O=C1C(=O)c2cc(Br)ccc2-c2ccccc21.
What is the InChIKey of 2-bromophenanthrene-9,10-dione?
The InChIKey is DSHTXZUCUCBRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H.
What are the key properties of 2-bromophenanthrene-9,10-dione?
2-bromophenanthrene-9,10-dione has a molecular weight of 287.11 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenanthrene-9,10-dione is sourced from PubChem (CID 12678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).