4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene

C15H14BrNO4 — CID 63462706

IUPAC4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO4/c1-2-9-20-12-4-6-13(7-5-12)21-15-8-3-11(16)10-14(15)17(18)19/h3-8,10H,2,9H2,1H3
InChIKeyBNSGEOFNRNYBEA-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.94
Rot. Bonds6

About 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene

4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene (PubChem CID 63462706) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
PubChem CID63462706
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO4/c1-2-9-20-12-4-6-13(7-5-12)21-15-8-3-11(16)10-14(15)17(18)19/h3-8,10H,2,9H2,1H3
InChIKeyBNSGEOFNRNYBEA-UHFFFAOYSA-N
XLogP4.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.94
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

4-bromo-2-nitro-1-propoxybenzene
CID 61373992
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
CID 134249560
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
[4-bromo-2-(4-propoxyphenoxy)phenyl]methanol
CID 43174104
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene?
The IUPAC name of 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene (CID 63462706) is 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene.
What is the SMILES notation for 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene?
The canonical SMILES for 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene is CCCOc1ccc(Oc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene?
The InChIKey is BNSGEOFNRNYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-2-9-20-12-4-6-13(7-5-12)21-15-8-3-11(16)10-14(15)17(18)19/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene?
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene has a molecular weight of 352.18 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene is sourced from PubChem (CID 63462706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).