1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide

C13H13BrN4O2 — CID 136693333

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide
SMILESN/C(=N/O)c1nccn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H13BrN4O2/c14-10-5-8-1-4-20-11(8)9(6-10)7-18-3-2-16-13(18)12(15)17-19/h2-3,5-6,19H,1,4,7H2,(H2,15,17)
InChIKeyJWQYLVQSTHDZHR-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.72
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide (PubChem CID 136693333) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide
PubChem CID136693333
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide
SMILESN/C(=N/O)c1nccn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H13BrN4O2/c14-10-5-8-1-4-20-11(8)9(6-10)7-18-3-2-16-13(18)12(15)17-19/h2-3,5-6,19H,1,4,7H2,(H2,15,17)
InChIKeyJWQYLVQSTHDZHR-UHFFFAOYSA-N
XLogP1.72
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
CID 113403434
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106580568
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
CID 114583050
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
CID 106580567
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-fluoroindole
CID 116619794
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine
CID 114420187
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
1-[(3-fluorophenyl)methyl]-N'-hydroxyimidazole-2-carboximidamide
CID 136954290

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide (CID 136693333) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide is N/C(=N/O)c1nccn1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide?
The InChIKey is JWQYLVQSTHDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-10-5-8-1-4-20-11(8)9(6-10)7-18-3-2-16-13(18)12(15)17-19/h2-3,5-6,19H,1,4,7H2,(H2,15,17).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide has a molecular weight of 337.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide is sourced from PubChem (CID 136693333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).