2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile

C20H30BrNO2 — CID 640270

IUPAC2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
SMILESCCCCCCOc1cc(CC#N)c(OCCCCCC)cc1Br
InChIInChI=1S/C20H30BrNO2/c1-3-5-7-9-13-23-19-16-18(21)20(15-17(19)11-12-22)24-14-10-8-6-4-2/h15-16H,3-11,13-14H2,1-2H3
InChIKeyRQESUENQBJYKGI-UHFFFAOYSA-N
MW396.37 g/mol
LogP6.43
Rot. Bonds13

About 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile

2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile (PubChem CID 640270) has the molecular formula C20H30BrNO2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
PubChem CID640270
Molecular FormulaC20H30BrNO2
Molecular Weight396.37 g/mol
Exact Mass395.15
IUPAC Name2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
SMILESCCCCCCOc1cc(CC#N)c(OCCCCCC)cc1Br
InChIInChI=1S/C20H30BrNO2/c1-3-5-7-9-13-23-19-16-18(21)20(15-17(19)11-12-22)24-14-10-8-6-4-2/h15-16H,3-11,13-14H2,1-2H3
InChIKeyRQESUENQBJYKGI-UHFFFAOYSA-N
XLogP6.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 56.43
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

1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
CID 157363147
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
3-bromo-4-octoxybenzonitrile
CID 82797429
1,2,4-tribromo-5-butoxybenzene
CID 101293487
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile (CID 640270) is 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile is CCCCCCOc1cc(CC#N)c(OCCCCCC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile?
The InChIKey is RQESUENQBJYKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2/c1-3-5-7-9-13-23-19-16-18(21)20(15-17(19)11-12-22)24-14-10-8-6-4-2/h15-16H,3-11,13-14H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile?
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile has a molecular weight of 396.37 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile is sourced from PubChem (CID 640270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).