6-bromo-7-chloro-3,4-dihydroisochromen-1-one

C9H6BrClO2 — CID 130120714

IUPAC6-bromo-7-chloro-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(Br)c(Cl)cc21
InChIInChI=1S/C9H6BrClO2/c10-7-3-5-1-2-13-9(12)6(5)4-8(7)11/h3-4H,1-2H2
InChIKeyHQGPPVFLHUNPQV-UHFFFAOYSA-N
MW261.50 g/mol
LogP2.82
Rot. Bonds

About 6-bromo-7-chloro-3,4-dihydroisochromen-1-one

6-bromo-7-chloro-3,4-dihydroisochromen-1-one (PubChem CID 130120714) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 6-bromo-7-chloro-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-7-chloro-3,4-dihydroisochromen-1-one
PubChem CID130120714
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name6-bromo-7-chloro-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(Br)c(Cl)cc21
InChIInChI=1S/C9H6BrClO2/c10-7-3-5-1-2-13-9(12)6(5)4-8(7)11/h3-4H,1-2H2
InChIKeyHQGPPVFLHUNPQV-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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7-ethynyl-3,4-dihydroisochromen-1-one
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6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345
6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
CID 71270780
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
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(3-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107998411
8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234328
8-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
CID 23344333
5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
CID 130120726
5-chloro-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878337
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-bromo-7-chloro-3,4-dihydroisochromen-1-one (CID 130120714) is 6-bromo-7-chloro-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-bromo-7-chloro-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-bromo-7-chloro-3,4-dihydroisochromen-1-one is O=C1OCCc2cc(Br)c(Cl)cc21.
What is the InChIKey of 6-bromo-7-chloro-3,4-dihydroisochromen-1-one?
The InChIKey is HQGPPVFLHUNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c10-7-3-5-1-2-13-9(12)6(5)4-8(7)11/h3-4H,1-2H2.
What are the key properties of 6-bromo-7-chloro-3,4-dihydroisochromen-1-one?
6-bromo-7-chloro-3,4-dihydroisochromen-1-one has a molecular weight of 261.50 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 130120714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).