N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide

C12H13NO3 — CID 168651221

IUPACN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
SMILESO=CNc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C12H13NO3/c14-8-13-9-3-4-10-11(7-9)16-12(15-10)5-1-2-6-12/h3-4,7-8H,1-2,5-6H2,(H,13,14)
InChIKeyOWPJYJOJDKFPIU-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.30
Rot. Bonds2

About N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide

N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide (PubChem CID 168651221) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide.

Molecular Properties

Compound NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
PubChem CID168651221
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
SMILESO=CNc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C12H13NO3/c14-8-13-9-3-4-10-11(7-9)16-12(15-10)5-1-2-6-12/h3-4,7-8H,1-2,5-6H2,(H,13,14)
InChIKeyOWPJYJOJDKFPIU-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide?
The IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide (CID 168651221) is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide.
What is the SMILES notation for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide?
The canonical SMILES for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide is O=CNc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide?
The InChIKey is OWPJYJOJDKFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-8-13-9-3-4-10-11(7-9)16-12(15-10)5-1-2-6-12/h3-4,7-8H,1-2,5-6H2,(H,13,14).
What are the key properties of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide?
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide has a molecular weight of 219.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide is sourced from PubChem (CID 168651221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).