5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile

C14H16BrNO2 — CID 83145004

IUPAC5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCCCCC1O
InChIInChI=1S/C14H16BrNO2/c15-11-6-7-13(10(8-11)9-16)18-14-5-3-1-2-4-12(14)17/h6-8,12,14,17H,1-5H2
InChIKeyKVIKPPZNRFSXIQ-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.39
Rot. Bonds2

About 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile

5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile (PubChem CID 83145004) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile
PubChem CID83145004
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCCCCC1O
InChIInChI=1S/C14H16BrNO2/c15-11-6-7-13(10(8-11)9-16)18-14-5-3-1-2-4-12(14)17/h6-8,12,14,17H,1-5H2
InChIKeyKVIKPPZNRFSXIQ-UHFFFAOYSA-N
XLogP3.39
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile
CID 102732456
4-chloro-2-(2-hydroxycycloheptyl)oxybenzonitrile
CID 113277283
trans-(1S,2S)-2-(4-bromo-2-chlorophenoxy)cyclohexan-1-ol
CID 102732484
trans-(1S,2S)-2-(2,4-dibromophenoxy)cyclopentan-1-ol
CID 102735528
4-chloro-2-(2-hydroxycyclohexyl)oxybenzonitrile
CID 113277308
[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid
CID 121249230
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]cyclopentan-1-ol
CID 63367803
2-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]cyclohexan-1-ol
CID 62368559
5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118978902
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
2-[2-(aminomethyl)-4-bromophenoxy]cyclopentan-1-ol
CID 60877742
trans-(1S,2S)-2-(4-bromophenoxy)cyclohexan-1-ol
CID 67195201

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile (CID 83145004) is 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile is N#Cc1cc(Br)ccc1OC1CCCCCC1O.
What is the InChIKey of 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile?
The InChIKey is KVIKPPZNRFSXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-11-6-7-13(10(8-11)9-16)18-14-5-3-1-2-4-12(14)17/h6-8,12,14,17H,1-5H2.
What are the key properties of 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile?
5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile has a molecular weight of 310.19 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile is sourced from PubChem (CID 83145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).