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

C12H16N2O4S — CID 102605042

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-3-2-4-11(12(9)14(15)16)13-7-10-5-6-19(17,18)8-10/h2-4,10,13H,5-8H2,1H3
InChIKeyJHCYTXRGNLCFDZ-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.75
Rot. Bonds4

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

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline (PubChem CID 102605042) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
PubChem CID102605042
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-3-2-4-11(12(9)14(15)16)13-7-10-5-6-19(17,18)8-10/h2-4,10,13H,5-8H2,1H3
InChIKeyJHCYTXRGNLCFDZ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
CID 104717722
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
CID 122132245
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 62315285
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline (CID 102605042) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline is Cc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline?
The InChIKey is JHCYTXRGNLCFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-3-2-4-11(12(9)14(15)16)13-7-10-5-6-19(17,18)8-10/h2-4,10,13H,5-8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline has a molecular weight of 284.34 g/mol, XLogP of 1.75, 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-3-yl)methyl]-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).