3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile

C13H10BrN3O — CID 106876020

IUPAC3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
SMILESCc1ccnc(Oc2ccc(C#N)cc2N)c1Br
InChIInChI=1S/C13H10BrN3O/c1-8-4-5-17-13(12(8)14)18-11-3-2-9(7-15)6-10(11)16/h2-6H,16H2,1H3
InChIKeyRALDRRJCQBYQHO-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.40
Rot. Bonds2

About 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile

3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile (PubChem CID 106876020) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
PubChem CID106876020
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
SMILESCc1ccnc(Oc2ccc(C#N)cc2N)c1Br
InChIInChI=1S/C13H10BrN3O/c1-8-4-5-17-13(12(8)14)18-11-3-2-9(7-15)6-10(11)16/h2-6H,16H2,1H3
InChIKeyRALDRRJCQBYQHO-UHFFFAOYSA-N
XLogP3.40
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-pyridin-4-yloxybenzonitrile
CID 61388507
3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 61388483
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303
3-amino-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxybenzonitrile
CID 102686754
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
3-amino-4-pyridazin-3-yloxybenzonitrile
CID 62482847
2-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
3-bromo-4-methyl-2-(2-methylphenoxy)pyridine
CID 106877761
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
3-(2-amino-4-methylphenoxy)pyrazine-2-carbonitrile
CID 62673774
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile (CID 106876020) is 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile is Cc1ccnc(Oc2ccc(C#N)cc2N)c1Br.
What is the InChIKey of 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile?
The InChIKey is RALDRRJCQBYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c1-8-4-5-17-13(12(8)14)18-11-3-2-9(7-15)6-10(11)16/h2-6H,16H2,1H3.
What are the key properties of 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile?
3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile has a molecular weight of 304.15 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 106876020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).