7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]

C12H14BrN — CID 71304013

IUPAC7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]
SMILESBrc1ccc2c(c1)CNCC21CCC1
InChIInChI=1S/C12H14BrN/c13-10-2-3-11-9(6-10)7-14-8-12(11)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2
InChIKeyPROQQGYSPZSSHF-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.97
Rot. Bonds

About 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]

7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane] (PubChem CID 71304013) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane].

Molecular Properties

Compound Name7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]
PubChem CID71304013
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]
SMILESBrc1ccc2c(c1)CNCC21CCC1
InChIInChI=1S/C12H14BrN/c13-10-2-3-11-9(6-10)7-14-8-12(11)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2
InChIKeyPROQQGYSPZSSHF-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]?
The IUPAC name of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane] (CID 71304013) is 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane].
What is the SMILES notation for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]?
The canonical SMILES for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane] is Brc1ccc2c(c1)CNCC21CCC1.
What is the InChIKey of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]?
The InChIKey is PROQQGYSPZSSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-10-2-3-11-9(6-10)7-14-8-12(11)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2.
What are the key properties of 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]?
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane] has a molecular weight of 252.15 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane] is sourced from PubChem (CID 71304013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).