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

C18H17N3O5 — CID 42280389

IUPAC4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c19-13-5-3-11(9-14(13)21(23)24)17(22)20-12-4-6-15-16(10-12)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8,19H2,(H,20,22)
InChIKeyOQGXYOISQJVLEA-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.47
Rot. Bonds3

About 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide

4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (PubChem CID 42280389) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
PubChem CID42280389
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c19-13-5-3-11(9-14(13)21(23)24)17(22)20-12-4-6-15-16(10-12)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8,19H2,(H,20,22)
InChIKeyOQGXYOISQJVLEA-UHFFFAOYSA-N
XLogP3.47
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
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
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-(methoxymethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280468
4-[(4-fluorophenyl)sulfonylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280599
4-(cyclopropylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 17443857

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The IUPAC name of 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (CID 42280389) is 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.
What is the SMILES notation for 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The canonical SMILES for 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is Nc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The InChIKey is OQGXYOISQJVLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c19-13-5-3-11(9-14(13)21(23)24)17(22)20-12-4-6-15-16(10-12)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8,19H2,(H,20,22).
What are the key properties of 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide has a molecular weight of 355.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is sourced from PubChem (CID 42280389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).