3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one

C16H13BrO2 — CID 175527907

IUPAC3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(c1cccc(Br)c1)C2
InChIInChI=1S/C16H13BrO2/c1-10-5-6-11-9-15(19-16(18)14(11)7-10)12-3-2-4-13(17)8-12/h2-8,15H,9H2,1H3
InChIKeyDDOHVSRXZIDRJY-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.21
Rot. Bonds1

About 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one

3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one (PubChem CID 175527907) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
PubChem CID175527907
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(c1cccc(Br)c1)C2
InChIInChI=1S/C16H13BrO2/c1-10-5-6-11-9-15(19-16(18)14(11)7-10)12-3-2-4-13(17)8-12/h2-8,15H,9H2,1H3
InChIKeyDDOHVSRXZIDRJY-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one (CID 175527907) is 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one is Cc1ccc2c(c1)C(=O)OC(c1cccc(Br)c1)C2.
What is the InChIKey of 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is DDOHVSRXZIDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-10-5-6-11-9-15(19-16(18)14(11)7-10)12-3-2-4-13(17)8-12/h2-8,15H,9H2,1H3.
What are the key properties of 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one?
3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 175527907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).