1-(4-bromobutoxy)-2,4-dinitrobenzene

C10H11BrN2O5 — CID 139648984

IUPAC1-(4-bromobutoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(OCCCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O5/c11-5-1-2-6-18-10-4-3-8(12(14)15)7-9(10)13(16)17/h3-4,7H,1-2,5-6H2
InChIKeyXVRPKFWVRDIDRP-UHFFFAOYSA-N
MW319.11 g/mol
LogP3.06
Rot. Bonds7

About 1-(4-bromobutoxy)-2,4-dinitrobenzene

1-(4-bromobutoxy)-2,4-dinitrobenzene (PubChem CID 139648984) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2,4-dinitrobenzene
PubChem CID139648984
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name1-(4-bromobutoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(OCCCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O5/c11-5-1-2-6-18-10-4-3-8(12(14)15)7-9(10)13(16)17/h3-4,7H,1-2,5-6H2
InChIKeyXVRPKFWVRDIDRP-UHFFFAOYSA-N
XLogP3.06
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-2,4-dinitrobenzene?
The IUPAC name of 1-(4-bromobutoxy)-2,4-dinitrobenzene (CID 139648984) is 1-(4-bromobutoxy)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-2,4-dinitrobenzene?
The canonical SMILES for 1-(4-bromobutoxy)-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(OCCCCBr)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromobutoxy)-2,4-dinitrobenzene?
The InChIKey is XVRPKFWVRDIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c11-5-1-2-6-18-10-4-3-8(12(14)15)7-9(10)13(16)17/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(4-bromobutoxy)-2,4-dinitrobenzene?
1-(4-bromobutoxy)-2,4-dinitrobenzene has a molecular weight of 319.11 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2,4-dinitrobenzene is sourced from PubChem (CID 139648984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).