2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile

C15H12BrNO — CID 142944736

IUPAC2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
SMILESCc1ccc(CC#N)cc1Oc1cccc(Br)c1
InChIInChI=1S/C15H12BrNO/c1-11-5-6-12(7-8-17)9-15(11)18-14-4-2-3-13(16)10-14/h2-6,9-10H,7H2,1H3
InChIKeyWAOJEAKHZMGRKV-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.62
Rot. Bonds3

About 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile

2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile (PubChem CID 142944736) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
PubChem CID142944736
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
SMILESCc1ccc(CC#N)cc1Oc1cccc(Br)c1
InChIInChI=1S/C15H12BrNO/c1-11-5-6-12(7-8-17)9-15(11)18-14-4-2-3-13(16)10-14/h2-6,9-10H,7H2,1H3
InChIKeyWAOJEAKHZMGRKV-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
CID 18456835
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-(3-bromophenoxy)benzonitrile
CID 28602353
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513
[3-(4-bromophenoxy)-4-methylphenyl]methanamine
CID 105406673
2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
CID 105405984
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
2-[3-(methoxymethoxy)-4-methylphenyl]acetonitrile;[3-(methoxymethoxy)-4-methylphenyl]methanol
CID 158260809
[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 105407437

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile?
The IUPAC name of 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile (CID 142944736) is 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile?
The canonical SMILES for 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile is Cc1ccc(CC#N)cc1Oc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile?
The InChIKey is WAOJEAKHZMGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-11-5-6-12(7-8-17)9-15(11)18-14-4-2-3-13(16)10-14/h2-6,9-10H,7H2,1H3.
What are the key properties of 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile?
2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile is sourced from PubChem (CID 142944736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).