7-bromo-3-(3-hydroxypropyl)isochromen-1-one

C12H11BrO3 — CID 25058369

IUPAC7-bromo-3-(3-hydroxypropyl)isochromen-1-one
SMILESO=c1oc(CCCO)cc2ccc(Br)cc12
InChIInChI=1S/C12H11BrO3/c13-9-4-3-8-6-10(2-1-5-14)16-12(15)11(8)7-9/h3-4,6-7,14H,1-2,5H2
InChIKeyNQOIGVYYRAYCHD-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.48
Rot. Bonds3

About 7-bromo-3-(3-hydroxypropyl)isochromen-1-one

7-bromo-3-(3-hydroxypropyl)isochromen-1-one (PubChem CID 25058369) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 7-bromo-3-(3-hydroxypropyl)isochromen-1-one.

Molecular Properties

Compound Name7-bromo-3-(3-hydroxypropyl)isochromen-1-one
PubChem CID25058369
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name7-bromo-3-(3-hydroxypropyl)isochromen-1-one
SMILESO=c1oc(CCCO)cc2ccc(Br)cc12
InChIInChI=1S/C12H11BrO3/c13-9-4-3-8-6-10(2-1-5-14)16-12(15)11(8)7-9/h3-4,6-7,14H,1-2,5H2
InChIKeyNQOIGVYYRAYCHD-UHFFFAOYSA-N
XLogP2.48
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-hydroxypropyl)isochromen-1-one?
The IUPAC name of 7-bromo-3-(3-hydroxypropyl)isochromen-1-one (CID 25058369) is 7-bromo-3-(3-hydroxypropyl)isochromen-1-one.
What is the SMILES notation for 7-bromo-3-(3-hydroxypropyl)isochromen-1-one?
The canonical SMILES for 7-bromo-3-(3-hydroxypropyl)isochromen-1-one is O=c1oc(CCCO)cc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-3-(3-hydroxypropyl)isochromen-1-one?
The InChIKey is NQOIGVYYRAYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-9-4-3-8-6-10(2-1-5-14)16-12(15)11(8)7-9/h3-4,6-7,14H,1-2,5H2.
What are the key properties of 7-bromo-3-(3-hydroxypropyl)isochromen-1-one?
7-bromo-3-(3-hydroxypropyl)isochromen-1-one has a molecular weight of 283.12 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3-hydroxypropyl)isochromen-1-one is sourced from PubChem (CID 25058369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).