1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one

C14H13BrO2 — CID 10108425

IUPAC1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
SMILESCC12CCc3cc(O)ccc3C1=C(Br)C(=O)C2
InChIInChI=1S/C14H13BrO2/c1-14-5-4-8-6-9(16)2-3-10(8)12(14)13(15)11(17)7-14/h2-3,6,16H,4-5,7H2,1H3
InChIKeyULWVLFJGDHUIMS-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.42
Rot. Bonds

About 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one

1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one (PubChem CID 10108425) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
PubChem CID10108425
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
SMILESCC12CCc3cc(O)ccc3C1=C(Br)C(=O)C2
InChIInChI=1S/C14H13BrO2/c1-14-5-4-8-6-9(16)2-3-10(8)12(14)13(15)11(17)7-14/h2-3,6,16H,4-5,7H2,1H3
InChIKeyULWVLFJGDHUIMS-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one
CID 23545787
7-hydroxy-4-(4-hydroxyphenyl)-9a-methyl-2,9-dihydro-1H-fluoren-3-one
CID 23545783
7-hydroxy-1-methyl-3a-propyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
CID 10422553
2-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 11959102
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
CID 22294763
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 27234257
9a-butyl-4-(furan-2-yl)-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10268080
9,10-dihydrophenanthrene-2,6-diol
CID 163031531
(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
CID 11956941
7-hydroxy-1,1,3,3-tetramethyl-4H-naphthalen-2-one
CID 165352303

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The IUPAC name of 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one (CID 10108425) is 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one.
What is the SMILES notation for 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The canonical SMILES for 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one is CC12CCc3cc(O)ccc3C1=C(Br)C(=O)C2.
What is the InChIKey of 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The InChIKey is ULWVLFJGDHUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-14-5-4-8-6-9(16)2-3-10(8)12(14)13(15)11(17)7-14/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one has a molecular weight of 293.16 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-hydroxy-3a-methyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 10108425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).