3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile

C13H7Br2N3O3 — CID 62920278

IUPAC3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H7Br2N3O3/c14-10-4-9(18(19)20)5-11(15)13(10)21-7-8-2-1-3-17-12(8)6-16/h1-5H,7H2
InChIKeyBHUMAGQLUMNDIL-UHFFFAOYSA-N
MW413.03 g/mol
LogP3.97
Rot. Bonds4

About 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile

3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 62920278) has the molecular formula C13H7Br2N3O3 and a molecular weight of 413.03 g/mol. Its IUPAC name is 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID62920278
Molecular FormulaC13H7Br2N3O3
Molecular Weight413.03 g/mol
Exact Mass410.89
IUPAC Name3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H7Br2N3O3/c14-10-4-9(18(19)20)5-11(15)13(10)21-7-8-2-1-3-17-12(8)6-16/h1-5H,7H2
InChIKeyBHUMAGQLUMNDIL-UHFFFAOYSA-N
XLogP3.97
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.03
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
CID 103289458
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 115960853
3-chloro-4-[(2-cyano-3-pyridinyl)methoxy]benzenesulfonamide
CID 82913966
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
CID 114308438

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile (CID 62920278) is 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is BHUMAGQLUMNDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2N3O3/c14-10-4-9(18(19)20)5-11(15)13(10)21-7-8-2-1-3-17-12(8)6-16/h1-5H,7H2.
What are the key properties of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 413.03 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62920278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).