1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene

C17H24ClNO2 — CID 63461874

IUPAC1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
SMILESCCCC1CCC(Cl)C(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-2-3-14-7-11-17(18)15(12-14)8-4-13-5-9-16(10-6-13)19(20)21/h5-6,9-10,14-15,17H,2-4,7-8,11-12H2,1H3
InChIKeyKZKUMFJRKLRESO-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.35
Rot. Bonds6

About 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene

1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene (PubChem CID 63461874) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
PubChem CID63461874
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
SMILESCCCC1CCC(Cl)C(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-2-3-14-7-11-17(18)15(12-14)8-4-13-5-9-16(10-6-13)19(20)21/h5-6,9-10,14-15,17H,2-4,7-8,11-12H2,1H3
InChIKeyKZKUMFJRKLRESO-UHFFFAOYSA-N
XLogP5.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.35
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

1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
CID 53426464
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-chloro-2-(2-propoxyethyl)-4-propylcyclohexane
CID 106456004
3-ethyl-2-methyl-N-[2-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64921989
1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
CID 103193832
3-[[2-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 106129887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene (CID 63461874) is 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene is CCCC1CCC(Cl)C(CCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene?
The InChIKey is KZKUMFJRKLRESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-3-14-7-11-17(18)15(12-14)8-4-13-5-9-16(10-6-13)19(20)21/h5-6,9-10,14-15,17H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene?
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene has a molecular weight of 309.84 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 63461874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).