2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile

C13H14BrNO3 — CID 114266287

IUPAC2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
SMILESCc1cc(Br)cc(C=O)c1OCCOC(C)C#N
InChIInChI=1S/C13H14BrNO3/c1-9-5-12(14)6-11(8-16)13(9)18-4-3-17-10(2)7-15/h5-6,8,10H,3-4H2,1-2H3
InChIKeyLGZIXRQFCGQIDJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.88
Rot. Bonds6

About 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile

2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile (PubChem CID 114266287) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
PubChem CID114266287
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
SMILESCc1cc(Br)cc(C=O)c1OCCOC(C)C#N
InChIInChI=1S/C13H14BrNO3/c1-9-5-12(14)6-11(8-16)13(9)18-4-3-17-10(2)7-15/h5-6,8,10H,3-4H2,1-2H3
InChIKeyLGZIXRQFCGQIDJ-UHFFFAOYSA-N
XLogP2.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
5-bromo-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 115961814

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile?
The IUPAC name of 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile (CID 114266287) is 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile?
The canonical SMILES for 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile is Cc1cc(Br)cc(C=O)c1OCCOC(C)C#N.
What is the InChIKey of 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile?
The InChIKey is LGZIXRQFCGQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-9-5-12(14)6-11(8-16)13(9)18-4-3-17-10(2)7-15/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile?
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile has a molecular weight of 312.16 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile is sourced from PubChem (CID 114266287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).