4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one

C18H15BrO4 — CID 139845956

IUPAC4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc2c(CBr)cc(=O)oc2c1.O=c1cccccc1
InChIInChI=1S/C11H9BrO3.C7H6O/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8;8-7-5-3-1-2-4-6-7/h2-5H,6H2,1H3;1-6H
InChIKeyHSZPWSZJOIMQFY-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.74
Rot. Bonds2

About 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one

4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one (PubChem CID 139845956) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
PubChem CID139845956
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc2c(CBr)cc(=O)oc2c1.O=c1cccccc1
InChIInChI=1S/C11H9BrO3.C7H6O/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8;8-7-5-3-1-2-4-6-7/h2-5H,6H2,1H3;1-6H
InChIKeyHSZPWSZJOIMQFY-UHFFFAOYSA-N
XLogP3.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.74
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

5-(bromomethyl)-7-methoxychromen-2-one
CID 11737276
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
CID 55628357
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one (CID 139845956) is 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one is COc1ccc2c(CBr)cc(=O)oc2c1.O=c1cccccc1.
What is the InChIKey of 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one?
The InChIKey is HSZPWSZJOIMQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3.C7H6O/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8;8-7-5-3-1-2-4-6-7/h2-5H,6H2,1H3;1-6H.
What are the key properties of 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one?
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one has a molecular weight of 375.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 139845956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).