2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile

C11H4Br2N4O3 — CID 107545902

IUPAC2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C11H4Br2N4O3/c12-8-3-7(17(18)19)4-9(13)10(8)20-11-15-2-1-6(5-14)16-11/h1-4H
InChIKeyZQJOGKZFPZQBND-UHFFFAOYSA-N
MW399.99 g/mol
LogP3.57
Rot. Bonds3

About 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile

2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile (PubChem CID 107545902) has the molecular formula C11H4Br2N4O3 and a molecular weight of 399.99 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
PubChem CID107545902
Molecular FormulaC11H4Br2N4O3
Molecular Weight399.99 g/mol
Exact Mass397.87
IUPAC Name2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C11H4Br2N4O3/c12-8-3-7(17(18)19)4-9(13)10(8)20-11-15-2-1-6(5-14)16-11/h1-4H
InChIKeyZQJOGKZFPZQBND-UHFFFAOYSA-N
XLogP3.57
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2,6-dichloro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545900
2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545722
2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545938
2-(2-bromo-4-methoxyphenoxy)pyrimidine-4-carbonitrile
CID 107546049
2-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carbonitrile
CID 107545976
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
CID 114881658
2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile
CID 107723258
6-bromo-2-(2,6-dibromo-4-nitrophenoxy)pyrimidin-4-amine
CID 116797883
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
5-bromo-2-(2,6-dibromo-4-nitrophenoxy)pyridine
CID 62098836
2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile
CID 103010086

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile (CID 107545902) is 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile is N#Cc1ccnc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The InChIKey is ZQJOGKZFPZQBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Br2N4O3/c12-8-3-7(17(18)19)4-9(13)10(8)20-11-15-2-1-6(5-14)16-11/h1-4H.
What are the key properties of 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile?
2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile has a molecular weight of 399.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).