2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene

C14H11Br2NO3 — CID 107724090

IUPAC2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2ccc(Br)cc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H11Br2NO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3
InChIKeySRNHSQDONXKWLK-UHFFFAOYSA-N
MW401.05 g/mol
LogP5.53
Rot. Bonds3

About 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene

2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene (PubChem CID 107724090) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
PubChem CID107724090
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2ccc(Br)cc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H11Br2NO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3
InChIKeySRNHSQDONXKWLK-UHFFFAOYSA-N
XLogP5.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.05
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724167
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
2-bromo-5-(5-chloro-2-methyl-4-nitrophenoxy)-1,3-dimethylbenzene
CID 107724224
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene (CID 107724090) is 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene is Cc1cc(Oc2ccc(Br)cc2[N+](=O)[O-])cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene?
The InChIKey is SRNHSQDONXKWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3.
What are the key properties of 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene?
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene has a molecular weight of 401.05 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 107724090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).