(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene

C8H9Br — CID 11344425

IUPAC(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(Br)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9Br/c1-5-6-2-3-7(4-6)8(5)9/h2-3,6-7H,4H2,1H3/t6-,7+/m0/s1
InChIKeyATNSKHIINJOAMQ-NKWVEPMBSA-N
MW185.06 g/mol
LogP2.86
Rot. Bonds

About (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 11344425) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID11344425
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(Br)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9Br/c1-5-6-2-3-7(4-6)8(5)9/h2-3,6-7H,4H2,1H3/t6-,7+/m0/s1
InChIKeyATNSKHIINJOAMQ-NKWVEPMBSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene (CID 11344425) is (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene is CC1=C(Br)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is ATNSKHIINJOAMQ-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H9Br/c1-5-6-2-3-7(4-6)8(5)9/h2-3,6-7H,4H2,1H3/t6-,7+/m0/s1.
What are the key properties of (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 185.06 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-bromo-3-methylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 11344425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).