N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide

C13H11F2N3O5 — CID 178008811

IUPACN-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CC#N)NC(=O)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C13H11F2N3O5/c1-12(2,3-4-16)17-11(19)7-5-9-10(6-8(7)18(20)21)23-13(14,15)22-9/h5-6H,3H2,1-2H3,(H,17,19)
InChIKeyIVQAQIFTDQXLBI-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.34
Rot. Bonds4

About N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide

N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 178008811) has the molecular formula C13H11F2N3O5 and a molecular weight of 327.24 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID178008811
Molecular FormulaC13H11F2N3O5
Molecular Weight327.24 g/mol
Exact Mass327.07
IUPAC NameN-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CC#N)NC(=O)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C13H11F2N3O5/c1-12(2,3-4-16)17-11(19)7-5-9-10(6-8(7)18(20)21)23-13(14,15)22-9/h5-6H,3H2,1-2H3,(H,17,19)
InChIKeyIVQAQIFTDQXLBI-UHFFFAOYSA-N
XLogP2.34
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008845
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide
CID 178008846
2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 162216483
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
CID 162538495
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide (CID 178008811) is N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide is CC(C)(CC#N)NC(=O)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.
What is the InChIKey of N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is IVQAQIFTDQXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O5/c1-12(2,3-4-16)17-11(19)7-5-9-10(6-8(7)18(20)21)23-13(14,15)22-9/h5-6H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide?
N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 178008811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).