4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one

C15H10BrClO2 — CID 57332932

IUPAC4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2Cl)C(Br)c2ccccc21
InChIInChI=1S/C15H10BrClO2/c16-13-9-5-1-2-6-10(9)15(18)19-14(13)11-7-3-4-8-12(11)17/h1-8,13-14H
InChIKeyCMHSKFARCMOCQU-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.69
Rot. Bonds1

About 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one

4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one (PubChem CID 57332932) has the molecular formula C15H10BrClO2 and a molecular weight of 337.60 g/mol. Its IUPAC name is 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one
PubChem CID57332932
Molecular FormulaC15H10BrClO2
Molecular Weight337.60 g/mol
Exact Mass335.96
IUPAC Name4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2Cl)C(Br)c2ccccc21
InChIInChI=1S/C15H10BrClO2/c16-13-9-5-1-2-6-10(9)15(18)19-14(13)11-7-3-4-8-12(11)17/h1-8,13-14H
InChIKeyCMHSKFARCMOCQU-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one (CID 57332932) is 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2Cl)C(Br)c2ccccc21.
What is the InChIKey of 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is CMHSKFARCMOCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO2/c16-13-9-5-1-2-6-10(9)15(18)19-14(13)11-7-3-4-8-12(11)17/h1-8,13-14H.
What are the key properties of 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one?
4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 337.60 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57332932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).