1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene

C14H18ClNO2 — CID 55224063

IUPAC1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)CC2CCCC2)cc1
InChIInChI=1S/C14H18ClNO2/c15-13(9-11-3-1-2-4-11)10-12-5-7-14(8-6-12)16(17)18/h5-8,11,13H,1-4,9-10H2
InChIKeyKTJOUSQIRSAUEM-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.32
Rot. Bonds5

About 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene

1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene (PubChem CID 55224063) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene
PubChem CID55224063
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)CC2CCCC2)cc1
InChIInChI=1S/C14H18ClNO2/c15-13(9-11-3-1-2-4-11)10-12-5-7-14(8-6-12)16(17)18/h5-8,11,13H,1-4,9-10H2
InChIKeyKTJOUSQIRSAUEM-UHFFFAOYSA-N
XLogP4.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.32
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-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
4-cyclopentyl-N-ethyl-1-(4-nitrophenyl)butan-2-amine
CID 61065009
4-[1-cyclopentyl-2-(4-nitrophenyl)ethyl]phenol
CID 57194666
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene?
The IUPAC name of 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene (CID 55224063) is 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CC(Cl)CC2CCCC2)cc1.
What is the InChIKey of 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene?
The InChIKey is KTJOUSQIRSAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-13(9-11-3-1-2-4-11)10-12-5-7-14(8-6-12)16(17)18/h5-8,11,13H,1-4,9-10H2.
What are the key properties of 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene?
1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene has a molecular weight of 267.76 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene is sourced from PubChem (CID 55224063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).