3-(6-bromohexyl)-2-hydroxybenzonitrile

C13H16BrNO — CID 140526945

IUPAC3-(6-bromohexyl)-2-hydroxybenzonitrile
SMILESN#Cc1cccc(CCCCCCBr)c1O
InChIInChI=1S/C13H16BrNO/c14-9-4-2-1-3-6-11-7-5-8-12(10-15)13(11)16/h5,7-8,16H,1-4,6,9H2
InChIKeyXOORPEVKUNHDFH-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.76
Rot. Bonds6

About 3-(6-bromohexyl)-2-hydroxybenzonitrile

3-(6-bromohexyl)-2-hydroxybenzonitrile (PubChem CID 140526945) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(6-bromohexyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(6-bromohexyl)-2-hydroxybenzonitrile
PubChem CID140526945
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-(6-bromohexyl)-2-hydroxybenzonitrile
SMILESN#Cc1cccc(CCCCCCBr)c1O
InChIInChI=1S/C13H16BrNO/c14-9-4-2-1-3-6-11-7-5-8-12(10-15)13(11)16/h5,7-8,16H,1-4,6,9H2
InChIKeyXOORPEVKUNHDFH-UHFFFAOYSA-N
XLogP3.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethyl)-2-hydroxybenzonitrile
CID 130865836
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
2-(2-bromoethyl)benzonitrile
CID 57227888
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
2-[3-(2-bromophenyl)propyl]benzonitrile
CID 102008696
2,6-bis(6-methylheptyl)phenol
CID 14252215
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
1-(8-bromooctyl)-2-butylbenzene
CID 18786581
(3-cyano-2-hydroxyphenyl)azanium
CID 171811404
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
3-(3-bromopropyl)-2-fluorophenol
CID 131093499
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromohexyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-(6-bromohexyl)-2-hydroxybenzonitrile (CID 140526945) is 3-(6-bromohexyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-(6-bromohexyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-(6-bromohexyl)-2-hydroxybenzonitrile is N#Cc1cccc(CCCCCCBr)c1O.
What is the InChIKey of 3-(6-bromohexyl)-2-hydroxybenzonitrile?
The InChIKey is XOORPEVKUNHDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-9-4-2-1-3-6-11-7-5-8-12(10-15)13(11)16/h5,7-8,16H,1-4,6,9H2.
What are the key properties of 3-(6-bromohexyl)-2-hydroxybenzonitrile?
3-(6-bromohexyl)-2-hydroxybenzonitrile has a molecular weight of 282.18 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 140526945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).