4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile

C15H12BrNO — CID 82825564

IUPAC4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
SMILESCc1cc(OCc2cccc(Br)c2)ccc1C#N
InChIInChI=1S/C15H12BrNO/c1-11-7-15(6-5-13(11)9-17)18-10-12-3-2-4-14(16)8-12/h2-8H,10H2,1H3
InChIKeySKPLOCLRZJRRIG-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.21
Rot. Bonds3

About 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile

4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile (PubChem CID 82825564) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
PubChem CID82825564
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
SMILESCc1cc(OCc2cccc(Br)c2)ccc1C#N
InChIInChI=1S/C15H12BrNO/c1-11-7-15(6-5-13(11)9-17)18-10-12-3-2-4-14(16)8-12/h2-8H,10H2,1H3
InChIKeySKPLOCLRZJRRIG-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-bromo-3-[(3-ethylphenoxy)methyl]benzene
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1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
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1-ethynyl-2-methyl-4-phenylmethoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile (CID 82825564) is 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile is Cc1cc(OCc2cccc(Br)c2)ccc1C#N.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile?
The InChIKey is SKPLOCLRZJRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-11-7-15(6-5-13(11)9-17)18-10-12-3-2-4-14(16)8-12/h2-8H,10H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile?
4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile is sourced from PubChem (CID 82825564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).