N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline

C11H12F2N2O4S — CID 115508038

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCC1CCCS1(=O)=O
InChIInChI=1S/C11H12F2N2O4S/c12-7-4-9(13)11(15(16)17)10(5-7)14-6-8-2-1-3-20(8,18)19/h4-5,8,14H,1-3,6H2
InChIKeySKRCRMYUHZDKRD-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.86
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline

N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline (PubChem CID 115508038) has the molecular formula C11H12F2N2O4S and a molecular weight of 306.29 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
PubChem CID115508038
Molecular FormulaC11H12F2N2O4S
Molecular Weight306.29 g/mol
Exact Mass306.05
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCC1CCCS1(=O)=O
InChIInChI=1S/C11H12F2N2O4S/c12-7-4-9(13)11(15(16)17)10(5-7)14-6-8-2-1-3-20(8,18)19/h4-5,8,14H,1-3,6H2
InChIKeySKRCRMYUHZDKRD-UHFFFAOYSA-N
XLogP1.86
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline (CID 115508038) is N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline is O=[N+]([O-])c1c(F)cc(F)cc1NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The InChIKey is SKRCRMYUHZDKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4S/c12-7-4-9(13)11(15(16)17)10(5-7)14-6-8-2-1-3-20(8,18)19/h4-5,8,14H,1-3,6H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline has a molecular weight of 306.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 115508038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).