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

C12H16BrNO5 — CID 103185215

IUPAC1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
SMILESCOCCCOCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrNO5/c1-17-5-2-6-18-7-8-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyAQOIYPDZQUVVLC-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.79
Rot. Bonds9

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

1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene (PubChem CID 103185215) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
PubChem CID103185215
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
SMILESCOCCCOCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrNO5/c1-17-5-2-6-18-7-8-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyAQOIYPDZQUVVLC-UHFFFAOYSA-N
XLogP2.79
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.79
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-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
CID 103013076
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
CID 106804959
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene?
The IUPAC name of 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene (CID 103185215) is 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene is COCCCOCCOc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene?
The InChIKey is AQOIYPDZQUVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-17-5-2-6-18-7-8-19-12-9-10(14(15)16)3-4-11(12)13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene?
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene has a molecular weight of 334.17 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene is sourced from PubChem (CID 103185215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).