3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile

C13H9Br2N3O — CID 55128345

IUPAC3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H9Br2N3O/c14-10-4-9(17)5-11(15)13(10)19-7-8-2-1-3-18-12(8)6-16/h1-5H,7,17H2
InChIKeyWJKRECMAZFFGFU-UHFFFAOYSA-N
MW383.04 g/mol
LogP3.64
Rot. Bonds3

About 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile

3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 55128345) has the molecular formula C13H9Br2N3O and a molecular weight of 383.04 g/mol. Its IUPAC name is 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID55128345
Molecular FormulaC13H9Br2N3O
Molecular Weight383.04 g/mol
Exact Mass380.91
IUPAC Name3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H9Br2N3O/c14-10-4-9(17)5-11(15)13(10)19-7-8-2-1-3-18-12(8)6-16/h1-5H,7,17H2
InChIKeyWJKRECMAZFFGFU-UHFFFAOYSA-N
XLogP3.64
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.04
LogP ≤ 53.64
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-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 115960853
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
CID 103289458
4-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 63889415
3-[[2-(2-aminoethyl)-6-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 115957951
3-[(5-aminoquinolin-8-yl)oxymethyl]pyridine-2-carbonitrile
CID 62890135
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzamide
CID 106955558
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
CID 106954817

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile (CID 55128345) is 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1c(Br)cc(N)cc1Br.
What is the InChIKey of 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is WJKRECMAZFFGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O/c14-10-4-9(17)5-11(15)13(10)19-7-8-2-1-3-18-12(8)6-16/h1-5H,7,17H2.
What are the key properties of 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile?
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 383.04 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55128345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).