2-(1-nitrocyclopentyl)-1-phenylethanone

C13H15NO3 — CID 163213502

IUPAC2-(1-nitrocyclopentyl)-1-phenylethanone
SMILESO=C(CC1([N+](=O)[O-])CCCC1)c1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(11-6-2-1-3-7-11)10-13(14(16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2
InChIKeyDKJUJFFIUMTJAA-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.85
Rot. Bonds4

About 2-(1-nitrocyclopentyl)-1-phenylethanone

2-(1-nitrocyclopentyl)-1-phenylethanone (PubChem CID 163213502) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(1-nitrocyclopentyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1-nitrocyclopentyl)-1-phenylethanone
PubChem CID163213502
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(1-nitrocyclopentyl)-1-phenylethanone
SMILESO=C(CC1([N+](=O)[O-])CCCC1)c1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(11-6-2-1-3-7-11)10-13(14(16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2
InChIKeyDKJUJFFIUMTJAA-UHFFFAOYSA-N
XLogP2.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-phenacylcyclopentane-1-sulfonic acid
CID 161345529
benzyl 2-(1-nitrocyclopropyl)acetate
CID 121000461
2-hydroxy-2-phenacylcyclohexane-1,3-dione
CID 102358186
(1-phenacylcyclopropyl) benzoate
CID 10660387
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
3-(1-methylcyclohexyl)-1-phenylpropan-1-one
CID 164668624
1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione
CID 165483892
CID 173152165
CID 173152165
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
2-(1-aminocyclobutyl)-1-(4-phenylphenyl)ethanone
CID 116591184
2-(2-tert-butyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 14491690
chloro(phenacyl)mercury
CID 11760040

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitrocyclopentyl)-1-phenylethanone?
The IUPAC name of 2-(1-nitrocyclopentyl)-1-phenylethanone (CID 163213502) is 2-(1-nitrocyclopentyl)-1-phenylethanone.
What is the SMILES notation for 2-(1-nitrocyclopentyl)-1-phenylethanone?
The canonical SMILES for 2-(1-nitrocyclopentyl)-1-phenylethanone is O=C(CC1([N+](=O)[O-])CCCC1)c1ccccc1.
What is the InChIKey of 2-(1-nitrocyclopentyl)-1-phenylethanone?
The InChIKey is DKJUJFFIUMTJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(11-6-2-1-3-7-11)10-13(14(16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 2-(1-nitrocyclopentyl)-1-phenylethanone?
2-(1-nitrocyclopentyl)-1-phenylethanone has a molecular weight of 233.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitrocyclopentyl)-1-phenylethanone is sourced from PubChem (CID 163213502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).