2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide

C14H7ClF2N2O5 — CID 8928445

IUPAC2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H7ClF2N2O5/c15-10-6-8(19(21)22)2-3-9(10)13(20)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6H,(H,18,20)
InChIKeyWZZMVSGLKJPYBG-UHFFFAOYSA-N
MW356.67 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide

2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide (PubChem CID 8928445) has the molecular formula C14H7ClF2N2O5 and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
PubChem CID8928445
Molecular FormulaC14H7ClF2N2O5
Molecular Weight356.67 g/mol
Exact Mass356.00
IUPAC Name2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H7ClF2N2O5/c15-10-6-8(19(21)22)2-3-9(10)13(20)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6H,(H,18,20)
InChIKeyWZZMVSGLKJPYBG-UHFFFAOYSA-N
XLogP3.82
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 53.82
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-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide (CID 8928445) is 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide?
The InChIKey is WZZMVSGLKJPYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O5/c15-10-6-8(19(21)22)2-3-9(10)13(20)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6H,(H,18,20).
What are the key properties of 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide?
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide has a molecular weight of 356.67 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 8928445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).