3-(4-nitrophenyl)spiro[3.3]heptane

C13H15NO2 — CID 175862298

IUPAC3-(4-nitrophenyl)spiro[3.3]heptane
SMILESO=[N+]([O-])c1ccc(C2CCC23CCC3)cc1
InChIInChI=1S/C13H15NO2/c15-14(16)11-4-2-10(3-5-11)12-6-9-13(12)7-1-8-13/h2-5,12H,1,6-9H2
InChIKeyBZRUEMLAQIHKGK-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.64
Rot. Bonds2

About 3-(4-nitrophenyl)spiro[3.3]heptane

3-(4-nitrophenyl)spiro[3.3]heptane (PubChem CID 175862298) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-nitrophenyl)spiro[3.3]heptane.

Molecular Properties

Compound Name3-(4-nitrophenyl)spiro[3.3]heptane
PubChem CID175862298
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(4-nitrophenyl)spiro[3.3]heptane
SMILESO=[N+]([O-])c1ccc(C2CCC23CCC3)cc1
InChIInChI=1S/C13H15NO2/c15-14(16)11-4-2-10(3-5-11)12-6-9-13(12)7-1-8-13/h2-5,12H,1,6-9H2
InChIKeyBZRUEMLAQIHKGK-UHFFFAOYSA-N
XLogP3.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.64
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

(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
CID 171475671
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 11156448
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)spiro[3.3]heptane?
The IUPAC name of 3-(4-nitrophenyl)spiro[3.3]heptane (CID 175862298) is 3-(4-nitrophenyl)spiro[3.3]heptane.
What is the SMILES notation for 3-(4-nitrophenyl)spiro[3.3]heptane?
The canonical SMILES for 3-(4-nitrophenyl)spiro[3.3]heptane is O=[N+]([O-])c1ccc(C2CCC23CCC3)cc1.
What is the InChIKey of 3-(4-nitrophenyl)spiro[3.3]heptane?
The InChIKey is BZRUEMLAQIHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-14(16)11-4-2-10(3-5-11)12-6-9-13(12)7-1-8-13/h2-5,12H,1,6-9H2.
What are the key properties of 3-(4-nitrophenyl)spiro[3.3]heptane?
3-(4-nitrophenyl)spiro[3.3]heptane has a molecular weight of 217.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)spiro[3.3]heptane is sourced from PubChem (CID 175862298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).