5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile

C13H16BrNO2 — CID 100585803

IUPAC5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
SMILESCCOc1cc(Br)cc(C#N)c1OCC(C)C
InChIInChI=1S/C13H16BrNO2/c1-4-16-12-6-11(14)5-10(7-15)13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3
InChIKeyMLRRFXDULHLOED-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.75
Rot. Bonds5

About 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile

5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile (PubChem CID 100585803) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
PubChem CID100585803
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
SMILESCCOc1cc(Br)cc(C#N)c1OCC(C)C
InChIInChI=1S/C13H16BrNO2/c1-4-16-12-6-11(14)5-10(7-15)13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3
InChIKeyMLRRFXDULHLOED-UHFFFAOYSA-N
XLogP3.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
3,5-dibromo-2-propan-2-yloxybenzonitrile
CID 19619470
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
CID 19619488

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile (CID 100585803) is 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile is CCOc1cc(Br)cc(C#N)c1OCC(C)C.
What is the InChIKey of 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile?
The InChIKey is MLRRFXDULHLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-16-12-6-11(14)5-10(7-15)13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3.
What are the key properties of 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile?
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile has a molecular weight of 298.18 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 100585803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).