3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile

C17H10BrNO2 — CID 82787731

IUPAC3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2cc3ccccc3cc2O)c(Br)c1
InChIInChI=1S/C17H10BrNO2/c18-14-7-11(10-19)5-6-16(14)21-17-9-13-4-2-1-3-12(13)8-15(17)20/h1-9,20H
InChIKeyWURIMZHMCOUTML-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.97
Rot. Bonds2

About 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile

3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile (PubChem CID 82787731) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile
PubChem CID82787731
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2cc3ccccc3cc2O)c(Br)c1
InChIInChI=1S/C17H10BrNO2/c18-14-7-11(10-19)5-6-16(14)21-17-9-13-4-2-1-3-12(13)8-15(17)20/h1-9,20H
InChIKeyWURIMZHMCOUTML-UHFFFAOYSA-N
XLogP4.97
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60869335
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3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
6-hydroxy-7-methoxynaphthalene-2-carbonitrile
CID 121009113
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(2,4-dimethylphenoxy)-3-hydroxybenzonitrile
CID 143183176
2-(2-bromo-4-cyanophenoxy)-5-fluorobenzoic acid
CID 82801775
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
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3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
CID 66667307

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile?
The IUPAC name of 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile (CID 82787731) is 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile.
What is the SMILES notation for 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile?
The canonical SMILES for 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile is N#Cc1ccc(Oc2cc3ccccc3cc2O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile?
The InChIKey is WURIMZHMCOUTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c18-14-7-11(10-19)5-6-16(14)21-17-9-13-4-2-1-3-12(13)8-15(17)20/h1-9,20H.
What are the key properties of 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile?
3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile has a molecular weight of 340.18 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile is sourced from PubChem (CID 82787731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).