4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile

C16H13Br2NO3 — CID 112806046

IUPAC4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H13Br2NO3/c17-12-3-6-16(15(18)7-12)22-10-13(20)9-21-14-4-1-11(8-19)2-5-14/h1-7,13,20H,9-10H2
InChIKeyKDIAPPONPGCCKT-UHFFFAOYSA-N
MW427.09 g/mol
LogP3.90
Rot. Bonds6

About 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile

4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile (PubChem CID 112806046) has the molecular formula C16H13Br2NO3 and a molecular weight of 427.09 g/mol. Its IUPAC name is 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
PubChem CID112806046
Molecular FormulaC16H13Br2NO3
Molecular Weight427.09 g/mol
Exact Mass424.93
IUPAC Name4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H13Br2NO3/c17-12-3-6-16(15(18)7-12)22-10-13(20)9-21-14-4-1-11(8-19)2-5-14/h1-7,13,20H,9-10H2
InChIKeyKDIAPPONPGCCKT-UHFFFAOYSA-N
XLogP3.90
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
1-(2,4-dibromophenoxy)-3-(dimethylamino)propan-2-ol
CID 16877055
(2S)-1-(2,4-dibromophenoxy)-3-(dimethylamino)propan-2-ol
CID 42588460
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
CID 84590436
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
1-(cyclopropylamino)-3-(2,4-dibromophenoxy)propan-2-ol
CID 64719747
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile (CID 112806046) is 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile?
The InChIKey is KDIAPPONPGCCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO3/c17-12-3-6-16(15(18)7-12)22-10-13(20)9-21-14-4-1-11(8-19)2-5-14/h1-7,13,20H,9-10H2.
What are the key properties of 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile?
4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile has a molecular weight of 427.09 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dibromophenoxy)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 112806046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).