1-bromotricyclo[3.3.1.02,4]nonane;hydrate

C9H15BrO — CID 141028799

IUPAC1-bromotricyclo[3.3.1.02,4]nonane;hydrate
SMILESBrC12CCCC(C1)C1CC12.O
InChIInChI=1S/C9H13Br.H2O/c10-9-3-1-2-6(5-9)7-4-8(7)9;/h6-8H,1-5H2;1H2
InChIKeyORNXAULVEGQVBU-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.14
Rot. Bonds

About 1-bromotricyclo[3.3.1.02,4]nonane;hydrate

1-bromotricyclo[3.3.1.02,4]nonane;hydrate (PubChem CID 141028799) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 1-bromotricyclo[3.3.1.02,4]nonane;hydrate.

Molecular Properties

Compound Name1-bromotricyclo[3.3.1.02,4]nonane;hydrate
PubChem CID141028799
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name1-bromotricyclo[3.3.1.02,4]nonane;hydrate
SMILESBrC12CCCC(C1)C1CC12.O
InChIInChI=1S/C9H13Br.H2O/c10-9-3-1-2-6(5-9)7-4-8(7)9;/h6-8H,1-5H2;1H2
InChIKeyORNXAULVEGQVBU-UHFFFAOYSA-N
XLogP2.14
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromotricyclo[3.3.1.02,4]nonane;hydrate 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

[2-(1-methylcyclopropyl)cyclopropyl]cyclohexane
CID 91539241
[(1S,2R,4R,5S)-1-tricyclo[3.2.1.02,4]octanyl]methanol
CID 12644101
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
spiro[bicyclo[4.1.0]heptane-2,1'-cyclopentane]
CID 140625385
6-ethyl-4,4,6,7-tetramethyl-1,2,3,4a,5,7,8,8a-octahydronaphthalene
CID 174846059
(1R,3R,7R,8S)-1,3-dimethyl-2-oxatricyclo[5.3.1.03,8]undecane
CID 162875339
tricyclo[3.3.1.01,4]nonane
CID 90787588
8-methyltricyclo[6.1.1.02,6]decane
CID 123431800
(1R,6S)-2,2-difluorobicyclo[4.1.0]heptane
CID 163491628
(2,2-dimethylcyclopropyl)cyclopentane
CID 90922823
ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
CID 100982051
4,4,8,8-tetramethyl-1,2,3,5,5a,6,7,9,10,10a-decahydroheptalene
CID 123277009

Frequently Asked Questions

What is the IUPAC name of 1-bromotricyclo[3.3.1.02,4]nonane;hydrate?
The IUPAC name of 1-bromotricyclo[3.3.1.02,4]nonane;hydrate (CID 141028799) is 1-bromotricyclo[3.3.1.02,4]nonane;hydrate.
What is the SMILES notation for 1-bromotricyclo[3.3.1.02,4]nonane;hydrate?
The canonical SMILES for 1-bromotricyclo[3.3.1.02,4]nonane;hydrate is BrC12CCCC(C1)C1CC12.O.
What is the InChIKey of 1-bromotricyclo[3.3.1.02,4]nonane;hydrate?
The InChIKey is ORNXAULVEGQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br.H2O/c10-9-3-1-2-6(5-9)7-4-8(7)9;/h6-8H,1-5H2;1H2.
What are the key properties of 1-bromotricyclo[3.3.1.02,4]nonane;hydrate?
1-bromotricyclo[3.3.1.02,4]nonane;hydrate has a molecular weight of 219.12 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromotricyclo[3.3.1.02,4]nonane;hydrate is sourced from PubChem (CID 141028799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).