4-[3-(bromomethyl)phenyl]chromen-2-one

C16H11BrO2 — CID 174877347

IUPAC4-[3-(bromomethyl)phenyl]chromen-2-one
SMILESO=c1cc(-c2cccc(CBr)c2)c2ccccc2o1
InChIInChI=1S/C16H11BrO2/c17-10-11-4-3-5-12(8-11)14-9-16(18)19-15-7-2-1-6-13(14)15/h1-9H,10H2
InChIKeyRSAHGPVZXHTGAW-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.35
Rot. Bonds2

About 4-[3-(bromomethyl)phenyl]chromen-2-one

4-[3-(bromomethyl)phenyl]chromen-2-one (PubChem CID 174877347) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[3-(bromomethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name4-[3-(bromomethyl)phenyl]chromen-2-one
PubChem CID174877347
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name4-[3-(bromomethyl)phenyl]chromen-2-one
SMILESO=c1cc(-c2cccc(CBr)c2)c2ccccc2o1
InChIInChI=1S/C16H11BrO2/c17-10-11-4-3-5-12(8-11)14-9-16(18)19-15-7-2-1-6-13(14)15/h1-9H,10H2
InChIKeyRSAHGPVZXHTGAW-UHFFFAOYSA-N
XLogP4.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)phenyl]chromen-2-one?
The IUPAC name of 4-[3-(bromomethyl)phenyl]chromen-2-one (CID 174877347) is 4-[3-(bromomethyl)phenyl]chromen-2-one.
What is the SMILES notation for 4-[3-(bromomethyl)phenyl]chromen-2-one?
The canonical SMILES for 4-[3-(bromomethyl)phenyl]chromen-2-one is O=c1cc(-c2cccc(CBr)c2)c2ccccc2o1.
What is the InChIKey of 4-[3-(bromomethyl)phenyl]chromen-2-one?
The InChIKey is RSAHGPVZXHTGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO2/c17-10-11-4-3-5-12(8-11)14-9-16(18)19-15-7-2-1-6-13(14)15/h1-9H,10H2.
What are the key properties of 4-[3-(bromomethyl)phenyl]chromen-2-one?
4-[3-(bromomethyl)phenyl]chromen-2-one has a molecular weight of 315.17 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)phenyl]chromen-2-one is sourced from PubChem (CID 174877347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).