7-(bromomethyl)chromen-2-one;7-methylchromen-2-one

C20H15BrO4 — CID 160730215

IUPAC7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
SMILESCc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(CBr)cc2o1
InChIInChI=1S/C10H7BrO2.C10H8O2/c11-6-7-1-2-8-3-4-10(12)13-9(8)5-7;1-7-2-3-8-4-5-10(11)12-9(8)6-7/h1-5H,6H2;2-6H,1H3
InChIKeyRUFUAULFMILKOW-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.79
Rot. Bonds1

About 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one

7-(bromomethyl)chromen-2-one;7-methylchromen-2-one (PubChem CID 160730215) has the molecular formula C20H15BrO4 and a molecular weight of 399.24 g/mol. Its IUPAC name is 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one.

Molecular Properties

Compound Name7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
PubChem CID160730215
Molecular FormulaC20H15BrO4
Molecular Weight399.24 g/mol
Exact Mass398.02
IUPAC Name7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
SMILESCc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(CBr)cc2o1
InChIInChI=1S/C10H7BrO2.C10H8O2/c11-6-7-1-2-8-3-4-10(12)13-9(8)5-7;1-7-2-3-8-4-5-10(11)12-9(8)6-7/h1-5H,6H2;2-6H,1H3
InChIKeyRUFUAULFMILKOW-UHFFFAOYSA-N
XLogP4.79
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methylphenyl)chromen-2-one
CID 50994676
7-(2-hydroxyethyl)chromen-2-one
CID 59776471
2-(bromomethyl)-7-methylnaphthalene
CID 13426568
2-(2-oxochromen-7-yl)acetonitrile
CID 119085058
6,7-bis(4-methylphenyl)chromen-2-one
CID 58882740
7-aminochromen-2-one;ethane
CID 166456004
8-(bromomethyl)-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
CID 10545292
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
CID 54134481
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
6,7-diethylchromen-2-one
CID 90255356
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
CID 52567605

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one?
The IUPAC name of 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one (CID 160730215) is 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one.
What is the SMILES notation for 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one?
The canonical SMILES for 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one is Cc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(CBr)cc2o1.
What is the InChIKey of 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one?
The InChIKey is RUFUAULFMILKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2.C10H8O2/c11-6-7-1-2-8-3-4-10(12)13-9(8)5-7;1-7-2-3-8-4-5-10(11)12-9(8)6-7/h1-5H,6H2;2-6H,1H3.
What are the key properties of 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one?
7-(bromomethyl)chromen-2-one;7-methylchromen-2-one has a molecular weight of 399.24 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)chromen-2-one;7-methylchromen-2-one is sourced from PubChem (CID 160730215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).