[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane

C15H20ClNO2 — CID 63542815

IUPAC[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(CC(Cl)C2CCCCCC2)cc1
InChIInChI=1S/C15H20ClNO2/c16-15(13-5-3-1-2-4-6-13)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,1-6,11H2
InChIKeySXIUBHABCURHDL-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.72
Rot. Bonds4

About [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane

[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane (PubChem CID 63542815) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
PubChem CID63542815
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(CC(Cl)C2CCCCCC2)cc1
InChIInChI=1S/C15H20ClNO2/c16-15(13-5-3-1-2-4-6-13)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,1-6,11H2
InChIKeySXIUBHABCURHDL-UHFFFAOYSA-N
XLogP4.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.72
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-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene
CID 55224063
4-[1-cyclopentyl-2-(4-nitrophenyl)ethyl]phenol
CID 57194666
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
[1-chloro-2-(3,4-dichlorophenyl)ethyl]cycloheptane
CID 63531103
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
cycloheptyl-[(4-nitrophenyl)methyl]azanium
CID 4743395
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
2-cyclopentyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 162656374

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane?
The IUPAC name of [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane (CID 63542815) is [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane.
What is the SMILES notation for [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane?
The canonical SMILES for [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane is O=[N+]([O-])c1ccc(CC(Cl)C2CCCCCC2)cc1.
What is the InChIKey of [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane?
The InChIKey is SXIUBHABCURHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-15(13-5-3-1-2-4-6-13)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,1-6,11H2.
What are the key properties of [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane?
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane has a molecular weight of 281.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane is sourced from PubChem (CID 63542815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).