[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol

C16H18BrNO — CID 116983982

IUPAC[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
SMILESOCC1(c2cn3c4c(cc(Br)cc24)CCC3)CCC1
InChIInChI=1S/C16H18BrNO/c17-12-7-11-3-1-6-18-9-14(13(8-12)15(11)18)16(10-19)4-2-5-16/h7-9,19H,1-6,10H2
InChIKeyNTNGGIHLYVYFJR-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.76
Rot. Bonds2

About [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol

[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol (PubChem CID 116983982) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol.

Molecular Properties

Compound Name[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
PubChem CID116983982
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
SMILESOCC1(c2cn3c4c(cc(Br)cc24)CCC3)CCC1
InChIInChI=1S/C16H18BrNO/c17-12-7-11-3-1-6-18-9-14(13(8-12)15(11)18)16(10-19)4-2-5-16/h7-9,19H,1-6,10H2
InChIKeyNTNGGIHLYVYFJR-UHFFFAOYSA-N
XLogP3.76
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol?
The IUPAC name of [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol (CID 116983982) is [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol.
What is the SMILES notation for [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol?
The canonical SMILES for [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol is OCC1(c2cn3c4c(cc(Br)cc24)CCC3)CCC1.
What is the InChIKey of [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol?
The InChIKey is NTNGGIHLYVYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-12-7-11-3-1-6-18-9-14(13(8-12)15(11)18)16(10-19)4-2-5-16/h7-9,19H,1-6,10H2.
What are the key properties of [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol?
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol has a molecular weight of 320.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol is sourced from PubChem (CID 116983982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).