7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]

C12H14N2O3 — CID 22459352

IUPAC7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]
SMILESO=[N+]([O-])c1cccc2c1OCC21CCNCC1
InChIInChI=1S/C12H14N2O3/c15-14(16)10-3-1-2-9-11(10)17-8-12(9)4-6-13-7-5-12/h1-3,13H,4-8H2
InChIKeyVLCKAOFDMATRMO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.61
Rot. Bonds1

About 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]

7-nitrospiro[2H-1-benzofuran-3,4'-piperidine] (PubChem CID 22459352) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]
PubChem CID22459352
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]
SMILESO=[N+]([O-])c1cccc2c1OCC21CCNCC1
InChIInChI=1S/C12H14N2O3/c15-14(16)10-3-1-2-9-11(10)17-8-12(9)4-6-13-7-5-12/h1-3,13H,4-8H2
InChIKeyVLCKAOFDMATRMO-UHFFFAOYSA-N
XLogP1.61
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)spiro[2H-indole-3,4'-piperidine]
CID 12801637
4-methyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114697177
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
spiro[2H-1-benzofuran-3,1'-cyclopropane]-7-amine
CID 146551012
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12925987
1-(2-nitrophenyl)cyclopropan-1-amine
CID 55253196
[1-(2-nitrophenyl)cyclopropyl]methanamine
CID 55253012
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 175793938
7-fluorospiro[1-benzofuran-3,4'-piperidine]-2-one
CID 117126986
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465

Frequently Asked Questions

What is the IUPAC name of 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]?
The IUPAC name of 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine] (CID 22459352) is 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine].
What is the SMILES notation for 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]?
The canonical SMILES for 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine] is O=[N+]([O-])c1cccc2c1OCC21CCNCC1.
What is the InChIKey of 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]?
The InChIKey is VLCKAOFDMATRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-14(16)10-3-1-2-9-11(10)17-8-12(9)4-6-13-7-5-12/h1-3,13H,4-8H2.
What are the key properties of 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]?
7-nitrospiro[2H-1-benzofuran-3,4'-piperidine] has a molecular weight of 234.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrospiro[2H-1-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 22459352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).