4-(2-bromoethyl)-6-methoxychromen-2-one

C12H11BrO3 — CID 174375390

IUPAC4-(2-bromoethyl)-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CCBr)c2c1
InChIInChI=1S/C12H11BrO3/c1-15-9-2-3-11-10(7-9)8(4-5-13)6-12(14)16-11/h2-3,6-7H,4-5H2,1H3
InChIKeyXWUQQGXPCYMWQC-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.74
Rot. Bonds3

About 4-(2-bromoethyl)-6-methoxychromen-2-one

4-(2-bromoethyl)-6-methoxychromen-2-one (PubChem CID 174375390) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-(2-bromoethyl)-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-(2-bromoethyl)-6-methoxychromen-2-one
PubChem CID174375390
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name4-(2-bromoethyl)-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CCBr)c2c1
InChIInChI=1S/C12H11BrO3/c1-15-9-2-3-11-10(7-9)8(4-5-13)6-12(14)16-11/h2-3,6-7H,4-5H2,1H3
InChIKeyXWUQQGXPCYMWQC-UHFFFAOYSA-N
XLogP2.74
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
6-ethoxy-4-propylchromen-2-one
CID 134087770
6-methoxy-4-[(N,2,4,6-tetramethylanilino)methyl]chromen-2-one
CID 6624775
4-[(N-ethylanilino)methyl]-6-methoxychromen-2-one
CID 23606551
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
CID 177393399
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-6-methoxychromen-2-one?
The IUPAC name of 4-(2-bromoethyl)-6-methoxychromen-2-one (CID 174375390) is 4-(2-bromoethyl)-6-methoxychromen-2-one.
What is the SMILES notation for 4-(2-bromoethyl)-6-methoxychromen-2-one?
The canonical SMILES for 4-(2-bromoethyl)-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(CCBr)c2c1.
What is the InChIKey of 4-(2-bromoethyl)-6-methoxychromen-2-one?
The InChIKey is XWUQQGXPCYMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-15-9-2-3-11-10(7-9)8(4-5-13)6-12(14)16-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-(2-bromoethyl)-6-methoxychromen-2-one?
4-(2-bromoethyl)-6-methoxychromen-2-one has a molecular weight of 283.12 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-6-methoxychromen-2-one is sourced from PubChem (CID 174375390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).