2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C10H10BrN — CID 142595554

IUPAC2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC(C)c1ccc2c(c1Br)=CN=2
InChIInChI=1S/C10H10BrN/c1-6(2)7-3-4-9-8(5-12-9)10(7)11/h3-6H,1-2H3
InChIKeyWROPFBYPCFMFKK-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.94
Rot. Bonds1

About 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 142595554) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID142595554
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC(C)c1ccc2c(c1Br)=CN=2
InChIInChI=1S/C10H10BrN/c1-6(2)7-3-4-9-8(5-12-9)10(7)11/h3-6H,1-2H3
InChIKeyWROPFBYPCFMFKK-UHFFFAOYSA-N
XLogP1.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 118202701
2-Bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 123689820
(6Z)-2-bromo-N-ethenyl-6-ethylidene-3,4-dimethylcyclohexa-2,4-dien-1-imine
CID 143987263
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CID 155274552
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CID 102228634
(4Z)-N-[(E)-2-bromoprop-1-enyl]-3-methylidenehepta-4,6-dien-2-imine
CID 143708002
5-Bromo-1-methyl-6,7-dihydroisoquinoline
CID 144306123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 142595554) is 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is CC(C)c1ccc2c(c1Br)=CN=2.
What is the InChIKey of 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is WROPFBYPCFMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-6(2)7-3-4-9-8(5-12-9)10(7)11/h3-6H,1-2H3.
What are the key properties of 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 224.10 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-propan-2-yl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 142595554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).