2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

C14H14BrNO — CID 765346

IUPAC2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc(CN2CCc3ccccc3C2)o1
InChIInChI=1S/C14H14BrNO/c15-14-6-5-13(17-14)10-16-8-7-11-3-1-2-4-12(11)9-16/h1-6H,7-10H2
InChIKeyMHEBBNFSBVQQAE-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.60
Rot. Bonds2

About 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 765346) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID765346
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc(CN2CCc3ccccc3C2)o1
InChIInChI=1S/C14H14BrNO/c15-14-6-5-13(17-14)10-16-8-7-11-3-1-2-4-12(11)9-16/h1-6H,7-10H2
InChIKeyMHEBBNFSBVQQAE-UHFFFAOYSA-N
XLogP3.60
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 765346) is 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is Brc1ccc(CN2CCc3ccccc3C2)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MHEBBNFSBVQQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c15-14-6-5-13(17-14)10-16-8-7-11-3-1-2-4-12(11)9-16/h1-6H,7-10H2.
What are the key properties of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 292.18 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 765346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).