2,4-dibutyl-1-nitrobenzene

C14H21NO2 — CID 11207075

IUPAC2,4-dibutyl-1-nitrobenzene
SMILESCCCCc1ccc([N+](=O)[O-])c(CCCC)c1
InChIInChI=1S/C14H21NO2/c1-3-5-7-12-9-10-14(15(16)17)13(11-12)8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyGMYDZEQSSXLBCL-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.28
Rot. Bonds7

About 2,4-dibutyl-1-nitrobenzene

2,4-dibutyl-1-nitrobenzene (PubChem CID 11207075) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,4-dibutyl-1-nitrobenzene.

Molecular Properties

Compound Name2,4-dibutyl-1-nitrobenzene
PubChem CID11207075
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2,4-dibutyl-1-nitrobenzene
SMILESCCCCc1ccc([N+](=O)[O-])c(CCCC)c1
InChIInChI=1S/C14H21NO2/c1-3-5-7-12-9-10-14(15(16)17)13(11-12)8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyGMYDZEQSSXLBCL-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-butyl-4-nitrobenzonitrile
CID 121217279
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
2-nitro-4-octadecylphenol
CID 19847264
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
1-azido-4-butyl-2-nitrobenzene
CID 150606918
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
4-butyl-2-chloro-5-nitrophenol
CID 174519541
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
2,4-dibutyl-1-chlorobenzene
CID 18417644
2-butyl-3,6-dinitrophenol
CID 101292289
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
2,4-dibutyl-N-(2,4-dibutylphenyl)aniline
CID 139628924

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-1-nitrobenzene?
The IUPAC name of 2,4-dibutyl-1-nitrobenzene (CID 11207075) is 2,4-dibutyl-1-nitrobenzene.
What is the SMILES notation for 2,4-dibutyl-1-nitrobenzene?
The canonical SMILES for 2,4-dibutyl-1-nitrobenzene is CCCCc1ccc([N+](=O)[O-])c(CCCC)c1.
What is the InChIKey of 2,4-dibutyl-1-nitrobenzene?
The InChIKey is GMYDZEQSSXLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-7-12-9-10-14(15(16)17)13(11-12)8-6-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 2,4-dibutyl-1-nitrobenzene?
2,4-dibutyl-1-nitrobenzene has a molecular weight of 235.33 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-1-nitrobenzene is sourced from PubChem (CID 11207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).