N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide

C15H20N2O5S — CID 78789212

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
SMILESCCCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-8-16(13-7-9-23(21,22)11-13)15(18)10-12-5-3-4-6-14(12)17(19)20/h3-6,13H,2,7-11H2,1H3
InChIKeySNEVMZNMTWJNHI-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.56
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide (PubChem CID 78789212) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
PubChem CID78789212
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
SMILESCCCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-8-16(13-7-9-23(21,22)11-13)15(18)10-12-5-3-4-6-14(12)17(19)20/h3-6,13H,2,7-11H2,1H3
InChIKeySNEVMZNMTWJNHI-UHFFFAOYSA-N
XLogP1.56
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
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

3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 55395330
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007694
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide (CID 78789212) is N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide is CCCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide?
The InChIKey is SNEVMZNMTWJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-8-16(13-7-9-23(21,22)11-13)15(18)10-12-5-3-4-6-14(12)17(19)20/h3-6,13H,2,7-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide has a molecular weight of 340.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide is sourced from PubChem (CID 78789212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).