2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile

C16H12BrNO2 — CID 91863521

IUPAC2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2C#N)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3
InChIKeyPICVVWAZXQIELT-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.10
Rot. Bonds4

About 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile

2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile (PubChem CID 91863521) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
PubChem CID91863521
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2C#N)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3
InChIKeyPICVVWAZXQIELT-UHFFFAOYSA-N
XLogP4.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
2-[(2-cyanophenyl)methoxy]-4-methoxybenzamide
CID 18089225
1-[4-[(2-bromophenyl)methoxy]-2-ethylphenyl]ethanone
CID 91864376
2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
CID 91863540
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
CID 86835841
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
1-[2-bromo-4-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 91863532
1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone
CID 91863535

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile (CID 91863521) is 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile is CC(=O)c1ccc(OCc2ccccc2C#N)cc1Br.
What is the InChIKey of 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile?
The InChIKey is PICVVWAZXQIELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3.
What are the key properties of 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile?
2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile has a molecular weight of 330.18 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile is sourced from PubChem (CID 91863521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).