2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile

C13H5Br3N2O3 — CID 114881658

IUPAC2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H5Br3N2O3/c14-9-2-1-3-12(8(9)6-17)21-13-10(15)4-7(18(19)20)5-11(13)16/h1-5H
InChIKeyNZYYZPZDNLWLAW-UHFFFAOYSA-N
MW476.91 g/mol
LogP5.55
Rot. Bonds3

About 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile

2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile (PubChem CID 114881658) has the molecular formula C13H5Br3N2O3 and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
PubChem CID114881658
Molecular FormulaC13H5Br3N2O3
Molecular Weight476.91 g/mol
Exact Mass473.79
IUPAC Name2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H5Br3N2O3/c14-9-2-1-3-12(8(9)6-17)21-13-10(15)4-7(18(19)20)5-11(13)16/h1-5H
InChIKeyNZYYZPZDNLWLAW-UHFFFAOYSA-N
XLogP5.55
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616
1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
CID 171129675
2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545902
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
2-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyridine
CID 63587249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile (CID 114881658) is 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile is N#Cc1c(Br)cccc1Oc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile?
The InChIKey is NZYYZPZDNLWLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br3N2O3/c14-9-2-1-3-12(8(9)6-17)21-13-10(15)4-7(18(19)20)5-11(13)16/h1-5H.
What are the key properties of 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile?
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile has a molecular weight of 476.91 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114881658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).