N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline

C12H16N2O4S — CID 81040420

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-9-4-5-11(12(7-9)14(15)16)13-8-10-3-2-6-19(10,17)18/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyWHNWOIPYPGUTCI-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.89
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline

N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline (PubChem CID 81040420) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline
PubChem CID81040420
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-9-4-5-11(12(7-9)14(15)16)13-8-10-3-2-6-19(10,17)18/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyWHNWOIPYPGUTCI-UHFFFAOYSA-N
XLogP1.89
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.89
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

N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
CID 81039958
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115508038
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 81046261
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile
CID 107934013
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline (CID 81040420) is N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline is Cc1ccc(NCC2CCCS2(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline?
The InChIKey is WHNWOIPYPGUTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-4-5-11(12(7-9)14(15)16)13-8-10-3-2-6-19(10,17)18/h4-5,7,10,13H,2-3,6,8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline?
N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline has a molecular weight of 284.34 g/mol, XLogP of 1.89, 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]-4-methyl-2-nitroaniline is sourced from PubChem (CID 81040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).