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

C18H15ClN2O5 — CID 26173890

IUPAC2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN2O5/c19-14-10-12(21(23)24)4-5-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22)
InChIKeyIAELJJXCTHZZOZ-UHFFFAOYSA-N
MW374.78 g/mol
LogP4.54
Rot. Bonds3

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

2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (PubChem CID 26173890) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
PubChem CID26173890
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN2O5/c19-14-10-12(21(23)24)4-5-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22)
InChIKeyIAELJJXCTHZZOZ-UHFFFAOYSA-N
XLogP4.54
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.54
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-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280389
2-chloro-5-(diethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280403
2-chloro-5-(methylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757457
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
CID 24623556
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The IUPAC name of 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide (CID 26173890) is 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The canonical SMILES for 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
The InChIKey is IAELJJXCTHZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-14-10-12(21(23)24)4-5-13(14)17(22)20-11-3-6-15-16(9-11)26-18(25-15)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,20,22).
What are the key properties of 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide?
2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide has a molecular weight of 374.78 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide is sourced from PubChem (CID 26173890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).