4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile

C12H14BrNO2 — CID 114902335

IUPAC4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
SMILESCC(C)OCCOc1cc(Br)ccc1C#N
InChIInChI=1S/C12H14BrNO2/c1-9(2)15-5-6-16-12-7-11(13)4-3-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyAOWHVVFDVQBTSO-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile

4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile (PubChem CID 114902335) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
PubChem CID114902335
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
SMILESCC(C)OCCOc1cc(Br)ccc1C#N
InChIInChI=1S/C12H14BrNO2/c1-9(2)15-5-6-16-12-7-11(13)4-3-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyAOWHVVFDVQBTSO-UHFFFAOYSA-N
XLogP3.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.12
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

4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile (CID 114902335) is 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile is CC(C)OCCOc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile?
The InChIKey is AOWHVVFDVQBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(2)15-5-6-16-12-7-11(13)4-3-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile?
4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile has a molecular weight of 284.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile is sourced from PubChem (CID 114902335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).