1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene

C16H22ClNO2 — CID 63519722

IUPAC1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)CCC1CCCCC1
InChIInChI=1S/C16H22ClNO2/c17-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)18(19)20/h4-5,8-9,13,15H,1-3,6-7,10-12H2
InChIKeyXBCAFXSJEHNOML-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.11
Rot. Bonds6

About 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene

1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene (PubChem CID 63519722) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
PubChem CID63519722
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)CCC1CCCCC1
InChIInChI=1S/C16H22ClNO2/c17-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)18(19)20/h4-5,8-9,13,15H,1-3,6-7,10-12H2
InChIKeyXBCAFXSJEHNOML-UHFFFAOYSA-N
XLogP5.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene (CID 63519722) is 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene is O=[N+]([O-])c1ccccc1CC(Cl)CCC1CCCCC1.
What is the InChIKey of 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene?
The InChIKey is XBCAFXSJEHNOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)18(19)20/h4-5,8-9,13,15H,1-3,6-7,10-12H2.
What are the key properties of 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene?
1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene has a molecular weight of 295.81 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene is sourced from PubChem (CID 63519722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).