7-bromo-3-(chloromethyl)-2-methylchromen-4-one

C11H8BrClO2 — CID 166500935

IUPAC7-bromo-3-(chloromethyl)-2-methylchromen-4-one
SMILESCc1oc2cc(Br)ccc2c(=O)c1CCl
InChIInChI=1S/C11H8BrClO2/c1-6-9(5-13)11(14)8-3-2-7(12)4-10(8)15-6/h2-4H,5H2,1H3
InChIKeyBLTNOAKESPJAPQ-UHFFFAOYSA-N
MW287.54 g/mol
LogP3.60
Rot. Bonds1

About 7-bromo-3-(chloromethyl)-2-methylchromen-4-one

7-bromo-3-(chloromethyl)-2-methylchromen-4-one (PubChem CID 166500935) has the molecular formula C11H8BrClO2 and a molecular weight of 287.54 g/mol. Its IUPAC name is 7-bromo-3-(chloromethyl)-2-methylchromen-4-one.

Molecular Properties

Compound Name7-bromo-3-(chloromethyl)-2-methylchromen-4-one
PubChem CID166500935
Molecular FormulaC11H8BrClO2
Molecular Weight287.54 g/mol
Exact Mass285.94
IUPAC Name7-bromo-3-(chloromethyl)-2-methylchromen-4-one
SMILESCc1oc2cc(Br)ccc2c(=O)c1CCl
InChIInChI=1S/C11H8BrClO2/c1-6-9(5-13)11(14)8-3-2-7(12)4-10(8)15-6/h2-4H,5H2,1H3
InChIKeyBLTNOAKESPJAPQ-UHFFFAOYSA-N
XLogP3.60
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2-methyl-1-benzofuran-3-yl)methanamine
CID 83912563
6-bromo-2-(chloromethyl)chromen-4-one
CID 126484643
3-benzyl-7-hydroxy-2-methylchromen-4-one
CID 86159483
6-bromo-4-methoxy-2-methylxanthen-9-one
CID 139462505
7-bromo-2-methyldibenzofuran
CID 142427198
2-bromo-6-tert-butylxanthen-9-one
CID 146176297
7-bromo-4-pentylchromen-2-one
CID 87859021
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
9-bromo-3-methylbenzo[c]chromen-6-one
CID 167533564
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 102949424
3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
CID 11108680
7-bromochromen-4-one
CID 18686752

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(chloromethyl)-2-methylchromen-4-one?
The IUPAC name of 7-bromo-3-(chloromethyl)-2-methylchromen-4-one (CID 166500935) is 7-bromo-3-(chloromethyl)-2-methylchromen-4-one.
What is the SMILES notation for 7-bromo-3-(chloromethyl)-2-methylchromen-4-one?
The canonical SMILES for 7-bromo-3-(chloromethyl)-2-methylchromen-4-one is Cc1oc2cc(Br)ccc2c(=O)c1CCl.
What is the InChIKey of 7-bromo-3-(chloromethyl)-2-methylchromen-4-one?
The InChIKey is BLTNOAKESPJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2/c1-6-9(5-13)11(14)8-3-2-7(12)4-10(8)15-6/h2-4H,5H2,1H3.
What are the key properties of 7-bromo-3-(chloromethyl)-2-methylchromen-4-one?
7-bromo-3-(chloromethyl)-2-methylchromen-4-one has a molecular weight of 287.54 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(chloromethyl)-2-methylchromen-4-one is sourced from PubChem (CID 166500935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).