1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene

C13H18BrNO5 — CID 103177417

IUPAC1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
SMILESCOCCCOCCOCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrNO5/c1-18-5-2-6-19-7-8-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUAIZEBGTAXWKFU-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.93
Rot. Bonds10

About 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene

1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene (PubChem CID 103177417) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
PubChem CID103177417
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
SMILESCOCCCOCCOCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18BrNO5/c1-18-5-2-6-19-7-8-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUAIZEBGTAXWKFU-UHFFFAOYSA-N
XLogP2.93
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
4-(butoxymethyl)-2-nitroaniline
CID 62195712

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene (CID 103177417) is 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene is COCCCOCCOCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene?
The InChIKey is UAIZEBGTAXWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5/c1-18-5-2-6-19-7-8-20-10-11-3-4-12(14)13(9-11)15(16)17/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene?
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene has a molecular weight of 348.19 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene is sourced from PubChem (CID 103177417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).