3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile

C14H11BrN2O — CID 107735221

IUPAC3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
SMILESCN(c1cccc(O)c1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H11BrN2O/c1-17(12-3-2-4-14(18)8-12)13-6-10(9-16)5-11(15)7-13/h2-8,18H,1H3
InChIKeyIUOCMXKKTAWMQQ-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.79
Rot. Bonds2

About 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile

3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile (PubChem CID 107735221) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
PubChem CID107735221
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
SMILESCN(c1cccc(O)c1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H11BrN2O/c1-17(12-3-2-4-14(18)8-12)13-6-10(9-16)5-11(15)7-13/h2-8,18H,1H3
InChIKeyIUOCMXKKTAWMQQ-UHFFFAOYSA-N
XLogP3.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(N,2-dimethylanilino)benzonitrile
CID 102816101
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
CID 68671106
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 82970870
ethane;3-[hydroxy(methyl)amino]phenol
CID 22759577
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
3-(3-hydroxy-N-methylanilino)pyridine-4-carbonitrile
CID 107735224
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile (CID 107735221) is 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile is CN(c1cccc(O)c1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile?
The InChIKey is IUOCMXKKTAWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-17(12-3-2-4-14(18)8-12)13-6-10(9-16)5-11(15)7-13/h2-8,18H,1H3.
What are the key properties of 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile?
3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile is sourced from PubChem (CID 107735221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).