3-bromo-5-methoxy-4-pentoxybenzonitrile

C13H16BrNO2 — CID 22682982

IUPAC3-bromo-5-methoxy-4-pentoxybenzonitrile
SMILESCCCCCOc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6H2,1-2H3
InChIKeyKYUZHPUZGOPKQU-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.90
Rot. Bonds6

About 3-bromo-5-methoxy-4-pentoxybenzonitrile

3-bromo-5-methoxy-4-pentoxybenzonitrile (PubChem CID 22682982) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-pentoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-pentoxybenzonitrile
PubChem CID22682982
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-5-methoxy-4-pentoxybenzonitrile
SMILESCCCCCOc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6H2,1-2H3
InChIKeyKYUZHPUZGOPKQU-UHFFFAOYSA-N
XLogP3.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
3-bromo-4-octoxybenzonitrile
CID 82797429
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070
1,5-dibromo-2,4-dimethoxy-3-pentoxybenzene
CID 91468170
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
3,5-dibromo-4-(6-methylheptoxy)benzonitrile
CID 165360463
3-bromo-5-methoxy-4-phenacyloxybenzonitrile
CID 2975409
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-pentoxybenzonitrile?
The IUPAC name of 3-bromo-5-methoxy-4-pentoxybenzonitrile (CID 22682982) is 3-bromo-5-methoxy-4-pentoxybenzonitrile.
What is the SMILES notation for 3-bromo-5-methoxy-4-pentoxybenzonitrile?
The canonical SMILES for 3-bromo-5-methoxy-4-pentoxybenzonitrile is CCCCCOc1c(Br)cc(C#N)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-4-pentoxybenzonitrile?
The InChIKey is KYUZHPUZGOPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-4-pentoxybenzonitrile?
3-bromo-5-methoxy-4-pentoxybenzonitrile has a molecular weight of 298.18 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-pentoxybenzonitrile is sourced from PubChem (CID 22682982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).