(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane

C8H13Br — CID 12625652

IUPAC(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
SMILESBrC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H13Br/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyCKZCOAFUOGZKIA-BIIVOSGPSA-N
MW189.10 g/mol
LogP2.82
Rot. Bonds1

About (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane

(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane (PubChem CID 12625652) has the molecular formula C8H13Br and a molecular weight of 189.10 g/mol. Its IUPAC name is (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
PubChem CID12625652
Molecular FormulaC8H13Br
Molecular Weight189.10 g/mol
Exact Mass188.02
IUPAC Name(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
SMILESBrC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H13Br/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyCKZCOAFUOGZKIA-BIIVOSGPSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)bicyclo[2.1.1]hexane
CID 155821569
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
2-bicyclo[2.2.1]heptanylmethylphosphane
CID 58351251
2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
(1R,2R,5R,7R)-7-(bromomethyl)bicyclo[3.2.1]octan-2-ol
CID 124925363
2-[[1-(bromomethyl)cyclohexyl]methyl]bicyclo[2.2.1]heptane
CID 79550198
O-(2-bicyclo[2.2.1]heptanylmethyl)hydroxylamine;hydrochloride
CID 67132086

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane (CID 12625652) is (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane is BrC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane?
The InChIKey is CKZCOAFUOGZKIA-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H13Br/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane?
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane has a molecular weight of 189.10 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 12625652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).