1-(4-bromobutoxy)-4-nitrobenzene

C10H12BrNO3 — CID 2063669

IUPAC1-(4-bromobutoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCCCCBr)cc1
InChIInChI=1S/C10H12BrNO3/c11-7-1-2-8-15-10-5-3-9(4-6-10)12(13)14/h3-6H,1-2,7-8H2
InChIKeyDBRBCFJUEVSKGZ-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.15
Rot. Bonds6

About 1-(4-bromobutoxy)-4-nitrobenzene

1-(4-bromobutoxy)-4-nitrobenzene (PubChem CID 2063669) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-4-nitrobenzene
PubChem CID2063669
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-(4-bromobutoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCCCCBr)cc1
InChIInChI=1S/C10H12BrNO3/c11-7-1-2-8-15-10-5-3-9(4-6-10)12(13)14/h3-6H,1-2,7-8H2
InChIKeyDBRBCFJUEVSKGZ-UHFFFAOYSA-N
XLogP3.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

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CID 4258205
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CID 13072768
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
1-nitro-4-(4-pentoxyphenyl)benzene
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(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
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8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
ethane;ethyl 4-(4-nitrophenoxy)butanoate
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3-(4-nitrophenoxy)propanoate
CID 6993075

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-4-nitrobenzene?
The IUPAC name of 1-(4-bromobutoxy)-4-nitrobenzene (CID 2063669) is 1-(4-bromobutoxy)-4-nitrobenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-4-nitrobenzene?
The canonical SMILES for 1-(4-bromobutoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(OCCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutoxy)-4-nitrobenzene?
The InChIKey is DBRBCFJUEVSKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c11-7-1-2-8-15-10-5-3-9(4-6-10)12(13)14/h3-6H,1-2,7-8H2.
What are the key properties of 1-(4-bromobutoxy)-4-nitrobenzene?
1-(4-bromobutoxy)-4-nitrobenzene has a molecular weight of 274.11 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-4-nitrobenzene is sourced from PubChem (CID 2063669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).