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

C18H16N2O5 — CID 42280381

IUPAC2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-17(13-5-1-2-6-14(13)20(22)23)19-12-7-8-15-16(11-12)25-18(24-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,19,21)
InChIKeyOSBPIXSKEDHVSB-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.89
Rot. Bonds3

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

2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (PubChem CID 42280381) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.

Molecular Properties

Compound Name2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
PubChem CID42280381
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-17(13-5-1-2-6-14(13)20(22)23)19-12-7-8-15-16(11-12)25-18(24-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,19,21)
InChIKeyOSBPIXSKEDHVSB-UHFFFAOYSA-N
XLogP3.89
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280389
2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 38065001
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
CID 46646361
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The IUPAC name of 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (CID 42280381) is 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.
What is the SMILES notation for 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The canonical SMILES for 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The InChIKey is OSBPIXSKEDHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-17(13-5-1-2-6-14(13)20(22)23)19-12-7-8-15-16(11-12)25-18(24-15)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,19,21).
What are the key properties of 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide has a molecular weight of 340.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is sourced from PubChem (CID 42280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).