2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone

C13H15BrO4 — CID 18932641

IUPAC2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone
SMILESCOc1ccc(OC)c2c1COC(C(=O)CBr)C2
InChIInChI=1S/C13H15BrO4/c1-16-11-3-4-12(17-2)9-7-18-13(5-8(9)11)10(15)6-14/h3-4,13H,5-7H2,1-2H3
InChIKeyXJBXHMNWMDXHIA-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.11
Rot. Bonds4

About 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone

2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone (PubChem CID 18932641) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone
PubChem CID18932641
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone
SMILESCOc1ccc(OC)c2c1COC(C(=O)CBr)C2
InChIInChI=1S/C13H15BrO4/c1-16-11-3-4-12(17-2)9-7-18-13(5-8(9)11)10(15)6-14/h3-4,13H,5-7H2,1-2H3
InChIKeyXJBXHMNWMDXHIA-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)ethanone
CID 86124271
5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 5073341
1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid
CID 67721074
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-carbaldehyde
CID 13164970
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate
CID 73334548
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
CID 83890478
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
4-(3,4-dimethoxybenzoyl)oxetan-2-one
CID 117059900
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone (CID 18932641) is 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone is COc1ccc(OC)c2c1COC(C(=O)CBr)C2.
What is the InChIKey of 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone?
The InChIKey is XJBXHMNWMDXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-16-11-3-4-12(17-2)9-7-18-13(5-8(9)11)10(15)6-14/h3-4,13H,5-7H2,1-2H3.
What are the key properties of 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone?
2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone has a molecular weight of 315.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5,8-dimethoxy-3,4-dihydro-1H-isochromen-3-yl)ethanone is sourced from PubChem (CID 18932641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).