1-(1-cyclobutylethyl)-3-nitrobenzene

C12H15NO2 — CID 170732279

IUPAC1-(1-cyclobutylethyl)-3-nitrobenzene
SMILESCC(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C12H15NO2/c1-9(10-4-2-5-10)11-6-3-7-12(8-11)13(14)15/h3,6-10H,2,4-5H2,1H3
InChIKeyNJHQNKXWTUPKHX-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.50
Rot. Bonds3

About 1-(1-cyclobutylethyl)-3-nitrobenzene

1-(1-cyclobutylethyl)-3-nitrobenzene (PubChem CID 170732279) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(1-cyclobutylethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(1-cyclobutylethyl)-3-nitrobenzene
PubChem CID170732279
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(1-cyclobutylethyl)-3-nitrobenzene
SMILESCC(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C12H15NO2/c1-9(10-4-2-5-10)11-6-3-7-12(8-11)13(14)15/h3,6-10H,2,4-5H2,1H3
InChIKeyNJHQNKXWTUPKHX-UHFFFAOYSA-N
XLogP3.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(S)-cyclobutyl-(3-nitrophenyl)methanamine
CID 131565332
(R)-cyclobutyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198021
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
CID 178119047
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylethyl)-3-nitrobenzene?
The IUPAC name of 1-(1-cyclobutylethyl)-3-nitrobenzene (CID 170732279) is 1-(1-cyclobutylethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(1-cyclobutylethyl)-3-nitrobenzene?
The canonical SMILES for 1-(1-cyclobutylethyl)-3-nitrobenzene is CC(c1cccc([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 1-(1-cyclobutylethyl)-3-nitrobenzene?
The InChIKey is NJHQNKXWTUPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(10-4-2-5-10)11-6-3-7-12(8-11)13(14)15/h3,6-10H,2,4-5H2,1H3.
What are the key properties of 1-(1-cyclobutylethyl)-3-nitrobenzene?
1-(1-cyclobutylethyl)-3-nitrobenzene has a molecular weight of 205.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclobutylethyl)-3-nitrobenzene is sourced from PubChem (CID 170732279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).