4-bromo-3H-isochromene

C9H7BrO — CID 141444266

IUPAC4-bromo-3H-isochromene
SMILESBrC1=c2ccccc2=COC1
InChIInChI=1S/C9H7BrO/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5H,6H2
InChIKeyXGDAGWNNOWCBCI-UHFFFAOYSA-N
MW211.06 g/mol
LogP0.96
Rot. Bonds

About 4-bromo-3H-isochromene

4-bromo-3H-isochromene (PubChem CID 141444266) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 4-bromo-3H-isochromene.

Molecular Properties

Compound Name4-bromo-3H-isochromene
PubChem CID141444266
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name4-bromo-3H-isochromene
SMILESBrC1=c2ccccc2=COC1
InChIInChI=1S/C9H7BrO/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5H,6H2
InChIKeyXGDAGWNNOWCBCI-UHFFFAOYSA-N
XLogP0.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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benzo[d][2]benzothiepine
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1-methyl-2H-indene
CID 59944755
acetylene;biphenylene
CID 159796099
isochromeno[4,3-b]chromene
CID 91373309
2,3-dihydronaphthalene;methane
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CID 11094888
bromo(413C)cyclohexatriene
CID 66995401
2,3-dibromo-4H-chromene
CID 18172585
methanethiol;1-methyl-2,3-dihydronaphthalene
CID 143782367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-isochromene?
The IUPAC name of 4-bromo-3H-isochromene (CID 141444266) is 4-bromo-3H-isochromene.
What is the SMILES notation for 4-bromo-3H-isochromene?
The canonical SMILES for 4-bromo-3H-isochromene is BrC1=c2ccccc2=COC1.
What is the InChIKey of 4-bromo-3H-isochromene?
The InChIKey is XGDAGWNNOWCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5H,6H2.
What are the key properties of 4-bromo-3H-isochromene?
4-bromo-3H-isochromene has a molecular weight of 211.06 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-isochromene is sourced from PubChem (CID 141444266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).