5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one

C17H13BrO — CID 134509273

IUPAC5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one
SMILESC#CC12C=C(C)C(=O)C=C1c1c(Br)cccc1CC2
InChIInChI=1S/C17H13BrO/c1-3-17-8-7-12-5-4-6-14(18)16(12)13(17)9-15(19)11(2)10-17/h1,4-6,9-10H,7-8H2,2H3
InChIKeyKGSKGXVQMFAMKO-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.93
Rot. Bonds

About 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one

5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one (PubChem CID 134509273) has the molecular formula C17H13BrO and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one.

Molecular Properties

Compound Name5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one
PubChem CID134509273
Molecular FormulaC17H13BrO
Molecular Weight313.19 g/mol
Exact Mass312.01
IUPAC Name5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one
SMILESC#CC12C=C(C)C(=O)C=C1c1c(Br)cccc1CC2
InChIInChI=1S/C17H13BrO/c1-3-17-8-7-12-5-4-6-14(18)16(12)13(17)9-15(19)11(2)10-17/h1,4-6,9-10H,7-8H2,2H3
InChIKeyKGSKGXVQMFAMKO-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one?
The IUPAC name of 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one (CID 134509273) is 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one.
What is the SMILES notation for 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one?
The canonical SMILES for 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one is C#CC12C=C(C)C(=O)C=C1c1c(Br)cccc1CC2.
What is the InChIKey of 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one?
The InChIKey is KGSKGXVQMFAMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO/c1-3-17-8-7-12-5-4-6-14(18)16(12)13(17)9-15(19)11(2)10-17/h1,4-6,9-10H,7-8H2,2H3.
What are the key properties of 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one?
5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one has a molecular weight of 313.19 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10a-ethynyl-2-methyl-9,10-dihydrophenanthren-3-one is sourced from PubChem (CID 134509273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).