2-bromo-4-hexoxybenzonitrile

C13H16BrNO — CID 107276962

IUPAC2-bromo-4-hexoxybenzonitrile
SMILESCCCCCCOc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-2-3-4-5-8-16-12-7-6-11(10-15)13(14)9-12/h6-7,9H,2-5,8H2,1H3
InChIKeyINSMGRKJRZDLIN-UHFFFAOYSA-N
MW282.18 g/mol
LogP4.28
Rot. Bonds6

About 2-bromo-4-hexoxybenzonitrile

2-bromo-4-hexoxybenzonitrile (PubChem CID 107276962) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-4-hexoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-hexoxybenzonitrile
PubChem CID107276962
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-4-hexoxybenzonitrile
SMILESCCCCCCOc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-2-3-4-5-8-16-12-7-6-11(10-15)13(14)9-12/h6-7,9H,2-5,8H2,1H3
InChIKeyINSMGRKJRZDLIN-UHFFFAOYSA-N
XLogP4.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-propoxybenzonitrile
CID 104573953
2-chloro-4-decoxybenzonitrile
CID 102724082
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
4-decoxybenzonitrile
CID 19021371
5-heptoxy-2-nitrobenzonitrile
CID 115501456
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
1-bromo-2-iodo-4-octoxybenzene
CID 170320644
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hexoxybenzonitrile?
The IUPAC name of 2-bromo-4-hexoxybenzonitrile (CID 107276962) is 2-bromo-4-hexoxybenzonitrile.
What is the SMILES notation for 2-bromo-4-hexoxybenzonitrile?
The canonical SMILES for 2-bromo-4-hexoxybenzonitrile is CCCCCCOc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-hexoxybenzonitrile?
The InChIKey is INSMGRKJRZDLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-2-3-4-5-8-16-12-7-6-11(10-15)13(14)9-12/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 2-bromo-4-hexoxybenzonitrile?
2-bromo-4-hexoxybenzonitrile has a molecular weight of 282.18 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hexoxybenzonitrile is sourced from PubChem (CID 107276962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).