[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone

C18H17BrN2O2 — CID 166089161

IUPAC[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1Cc2ccc(COc3cccc(Br)n3)cc2C1
InChIInChI=1S/C18H17BrN2O2/c19-16-2-1-3-17(20-16)23-11-12-4-5-14-9-21(10-15(14)8-12)18(22)13-6-7-13/h1-5,8,13H,6-7,9-11H2
InChIKeyKXVHVHUTUJRKFI-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.68
Rot. Bonds4

About [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone

[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone (PubChem CID 166089161) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone
PubChem CID166089161
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1Cc2ccc(COc3cccc(Br)n3)cc2C1
InChIInChI=1S/C18H17BrN2O2/c19-16-2-1-3-17(20-16)23-11-12-4-5-14-9-21(10-15(14)8-12)18(22)13-6-7-13/h1-5,8,13H,6-7,9-11H2
InChIKeyKXVHVHUTUJRKFI-UHFFFAOYSA-N
XLogP3.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone?
The IUPAC name of [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone (CID 166089161) is [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1Cc2ccc(COc3cccc(Br)n3)cc2C1.
What is the InChIKey of [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone?
The InChIKey is KXVHVHUTUJRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-16-2-1-3-17(20-16)23-11-12-4-5-14-9-21(10-15(14)8-12)18(22)13-6-7-13/h1-5,8,13H,6-7,9-11H2.
What are the key properties of [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone?
[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone has a molecular weight of 373.25 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 166089161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).