2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone

C13H12BrN3O2 — CID 112735769

IUPAC2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone
SMILESCn1ncc(C(=O)Cc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C13H12BrN3O2/c1-17-15-7-11(16-17)12(18)6-9-5-10(14)4-8-2-3-19-13(8)9/h4-5,7H,2-3,6H2,1H3
InChIKeyVIOWNWJRLXPISK-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.94
Rot. Bonds3

About 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone (PubChem CID 112735769) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone
PubChem CID112735769
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone
SMILESCn1ncc(C(=O)Cc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C13H12BrN3O2/c1-17-15-7-11(16-17)12(18)6-9-5-10(14)4-8-2-3-19-13(8)9/h4-5,7H,2-3,6H2,1H3
InChIKeyVIOWNWJRLXPISK-UHFFFAOYSA-N
XLogP1.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105126763
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115796764
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977318
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105126756
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885223
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrazine-2-carboxamide
CID 104773207

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone (CID 112735769) is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone is Cn1ncc(C(=O)Cc2cc(Br)cc3c2OCC3)n1.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone?
The InChIKey is VIOWNWJRLXPISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-17-15-7-11(16-17)12(18)6-9-5-10(14)4-8-2-3-19-13(8)9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone?
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone has a molecular weight of 322.16 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 112735769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).