1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene

C11H12INO2 — CID 59362303

IUPAC1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2(CI)CCC2)cc1
InChIInChI=1S/C11H12INO2/c12-8-11(6-1-7-11)9-2-4-10(5-3-9)13(14)15/h2-5H,1,6-8H2
InChIKeyIODXUDXIANISKO-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.45
Rot. Bonds3

About 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene

1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene (PubChem CID 59362303) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
PubChem CID59362303
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Name1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2(CI)CCC2)cc1
InChIInChI=1S/C11H12INO2/c12-8-11(6-1-7-11)9-2-4-10(5-3-9)13(14)15/h2-5H,1,6-8H2
InChIKeyIODXUDXIANISKO-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709
4-nitro-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 16601996
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
2-[1-(aminomethyl)cyclobutyl]-4-nitrophenol
CID 117317956
3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
CID 174734865
[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
[1-(2-fluoro-4-nitrophenyl)cyclobutyl]methanamine
CID 83412444
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648
2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde
CID 174384150
2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
CID 103193771

Frequently Asked Questions

What is the IUPAC name of 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene?
The IUPAC name of 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene (CID 59362303) is 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C2(CI)CCC2)cc1.
What is the InChIKey of 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene?
The InChIKey is IODXUDXIANISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c12-8-11(6-1-7-11)9-2-4-10(5-3-9)13(14)15/h2-5H,1,6-8H2.
What are the key properties of 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene?
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene has a molecular weight of 317.13 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene is sourced from PubChem (CID 59362303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).