4-butyl-1-(4-butylphenyl)-2-nitrobenzene

C20H25NO2 — CID 126671898

IUPAC4-butyl-1-(4-butylphenyl)-2-nitrobenzene
SMILESCCCCc1ccc(-c2ccc(CCCC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25NO2/c1-3-5-7-16-9-12-18(13-10-16)19-14-11-17(8-6-4-2)15-20(19)21(22)23/h9-15H,3-8H2,1-2H3
InChIKeyFLOCQPMDVNKECY-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.95
Rot. Bonds8

About 4-butyl-1-(4-butylphenyl)-2-nitrobenzene

4-butyl-1-(4-butylphenyl)-2-nitrobenzene (PubChem CID 126671898) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-butyl-1-(4-butylphenyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-butyl-1-(4-butylphenyl)-2-nitrobenzene
PubChem CID126671898
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-butyl-1-(4-butylphenyl)-2-nitrobenzene
SMILESCCCCc1ccc(-c2ccc(CCCC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25NO2/c1-3-5-7-16-9-12-18(13-10-16)19-14-11-17(8-6-4-2)15-20(19)21(22)23/h9-15H,3-8H2,1-2H3
InChIKeyFLOCQPMDVNKECY-UHFFFAOYSA-N
XLogP5.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.95
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

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4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
CID 158213667
1-azido-4-butyl-2-nitrobenzene
CID 150606918
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
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4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
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4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(4-butylphenyl)-2-nitrobenzene?
The IUPAC name of 4-butyl-1-(4-butylphenyl)-2-nitrobenzene (CID 126671898) is 4-butyl-1-(4-butylphenyl)-2-nitrobenzene.
What is the SMILES notation for 4-butyl-1-(4-butylphenyl)-2-nitrobenzene?
The canonical SMILES for 4-butyl-1-(4-butylphenyl)-2-nitrobenzene is CCCCc1ccc(-c2ccc(CCCC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-butyl-1-(4-butylphenyl)-2-nitrobenzene?
The InChIKey is FLOCQPMDVNKECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-5-7-16-9-12-18(13-10-16)19-14-11-17(8-6-4-2)15-20(19)21(22)23/h9-15H,3-8H2,1-2H3.
What are the key properties of 4-butyl-1-(4-butylphenyl)-2-nitrobenzene?
4-butyl-1-(4-butylphenyl)-2-nitrobenzene has a molecular weight of 311.43 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-butylphenyl)-2-nitrobenzene is sourced from PubChem (CID 126671898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).