3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile

C16H12BrNO3 — CID 28690182

IUPAC3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3
InChIKeyVTUAEIRVDHITKI-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.72
Rot. Bonds5

About 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile

3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile (PubChem CID 28690182) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
PubChem CID28690182
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3
InChIKeyVTUAEIRVDHITKI-UHFFFAOYSA-N
XLogP3.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzaldehyde
CID 102881304
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050694
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile (CID 28690182) is 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile is COc1cc(C=O)cc(Br)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is VTUAEIRVDHITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7,9H,10H2,1H3.
What are the key properties of 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile?
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 346.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 28690182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).