5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine

C9H10BrN — CID 175242813

IUPAC5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine
SMILESCNc1ccc(Br)c2c1CC2
InChIInChI=1S/C9H10BrN/c1-11-9-5-4-8(10)6-2-3-7(6)9/h4-5,11H,2-3H2,1H3
InChIKeyUCYNVRZNQWHLBT-UHFFFAOYSA-N
MW212.09 g/mol
LogP2.59
Rot. Bonds1

About 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine

5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine (PubChem CID 175242813) has the molecular formula C9H10BrN and a molecular weight of 212.09 g/mol. Its IUPAC name is 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine
PubChem CID175242813
Molecular FormulaC9H10BrN
Molecular Weight212.09 g/mol
Exact Mass211.00
IUPAC Name5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine
SMILESCNc1ccc(Br)c2c1CC2
InChIInChI=1S/C9H10BrN/c1-11-9-5-4-8(10)6-2-3-7(6)9/h4-5,11H,2-3H2,1H3
InChIKeyUCYNVRZNQWHLBT-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine?
The IUPAC name of 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine (CID 175242813) is 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine.
What is the SMILES notation for 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine?
The canonical SMILES for 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine is CNc1ccc(Br)c2c1CC2.
What is the InChIKey of 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine?
The InChIKey is UCYNVRZNQWHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN/c1-11-9-5-4-8(10)6-2-3-7(6)9/h4-5,11H,2-3H2,1H3.
What are the key properties of 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine?
5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine has a molecular weight of 212.09 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine is sourced from PubChem (CID 175242813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).