(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate

C15H8Br2N2O5 — CID 1242292

IUPAC(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
SMILESN#Cc1cc(Br)c(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C15H8Br2N2O5/c16-12-5-9(7-18)6-13(17)15(12)24-14(20)8-23-11-3-1-10(2-4-11)19(21)22/h1-6H,8H2
InChIKeyZHIPBIAWYHLLLQ-UHFFFAOYSA-N
MW456.05 g/mol
LogP3.98
Rot. Bonds5

About (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate

(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate (PubChem CID 1242292) has the molecular formula C15H8Br2N2O5 and a molecular weight of 456.05 g/mol. Its IUPAC name is (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
PubChem CID1242292
Molecular FormulaC15H8Br2N2O5
Molecular Weight456.05 g/mol
Exact Mass453.88
IUPAC Name(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
SMILESN#Cc1cc(Br)c(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C15H8Br2N2O5/c16-12-5-9(7-18)6-13(17)15(12)24-14(20)8-23-11-3-1-10(2-4-11)19(21)22/h1-6H,8H2
InChIKeyZHIPBIAWYHLLLQ-UHFFFAOYSA-N
XLogP3.98
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.05
LogP ≤ 53.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
CID 4247718
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
CID 23961766
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
CID 1406967

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate (CID 1242292) is (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate is N#Cc1cc(Br)c(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate?
The InChIKey is ZHIPBIAWYHLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2N2O5/c16-12-5-9(7-18)6-13(17)15(12)24-14(20)8-23-11-3-1-10(2-4-11)19(21)22/h1-6H,8H2.
What are the key properties of (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate?
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate has a molecular weight of 456.05 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 1242292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).