2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide

C16H10F4N4O9 — CID 162216483

IUPAC2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C9H6F2N2O5.C7H4F2N2O4/c1-4(14)12-5-2-7-8(3-6(5)13(15)16)18-9(10,11)17-7;8-7(9)14-5-1-3(10)4(11(12)13)2-6(5)15-7/h2-3H,1H3,(H,12,14);1-2H,10H2
InChIKeyPAMBXOUFYSCUGE-UHFFFAOYSA-N
MW478.27 g/mol
LogP3.37
Rot. Bonds3

About 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide

2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 162216483) has the molecular formula C16H10F4N4O9 and a molecular weight of 478.27 g/mol. Its IUPAC name is 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID162216483
Molecular FormulaC16H10F4N4O9
Molecular Weight478.27 g/mol
Exact Mass478.04
IUPAC Name2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C9H6F2N2O5.C7H4F2N2O4/c1-4(14)12-5-2-7-8(3-6(5)13(15)16)18-9(10,11)17-7;8-7(9)14-5-1-3(10)4(11(12)13)2-6(5)15-7/h2-3H,1H3,(H,12,14);1-2H,10H2
InChIKeyPAMBXOUFYSCUGE-UHFFFAOYSA-N
XLogP3.37
TPSA178.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650672
N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008811
N-[4-chloro-5-(fluoromethyl)-2-nitrophenyl]acetamide
CID 22411317
2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008845
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
CID 164905537
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 162216483) is 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide is CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.Nc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is PAMBXOUFYSCUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O5.C7H4F2N2O4/c1-4(14)12-5-2-7-8(3-6(5)13(15)16)18-9(10,11)17-7;8-7(9)14-5-1-3(10)4(11(12)13)2-6(5)15-7/h2-3H,1H3,(H,12,14);1-2H,10H2.
What are the key properties of 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide?
2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 478.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 162216483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).