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

C12H16N2O4S — CID 81039873

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCC2CCCS2(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-19(10,17)18/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyHBCLFQBDCAEPRE-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.89
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline (PubChem CID 81039873) 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]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
PubChem CID81039873
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCC2CCCS2(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-19(10,17)18/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyHBCLFQBDCAEPRE-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]-4-methyl-2-nitroaniline
CID 81040420
N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
CID 81039958
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
CID 63076052
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115508038
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 81046261
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline
CID 81041514

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline (CID 81039873) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline is Cc1c(NCC2CCCS2(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline?
The InChIKey is HBCLFQBDCAEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-19(10,17)18/h2,5-6,10,13H,3-4,7-8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-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]-2-methyl-3-nitroaniline is sourced from PubChem (CID 81039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).