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'}

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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).