1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene

C11H14N2O4S — CID 117059527

IUPAC1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene
SMILESCC(C)CS(=O)c1ccc(CN=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-18(17)11-4-3-9(6-12-14)5-10(11)13(15)16/h3-5,8H,6-7H2,1-2H3
InChIKeyQWPSAORSWSBMMX-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene

1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene (PubChem CID 117059527) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene.

Molecular Properties

Compound Name1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene
PubChem CID117059527
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene
SMILESCC(C)CS(=O)c1ccc(CN=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-18(17)11-4-3-9(6-12-14)5-10(11)13(15)16/h3-5,8H,6-7H2,1-2H3
InChIKeyQWPSAORSWSBMMX-UHFFFAOYSA-N
XLogP2.62
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.62
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

2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
2-(4-chloro-2-nitrophenyl)sulfinylethanol
CID 117060540
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene?
The IUPAC name of 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene (CID 117059527) is 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene.
What is the SMILES notation for 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene?
The canonical SMILES for 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene is CC(C)CS(=O)c1ccc(CN=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene?
The InChIKey is QWPSAORSWSBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-8(2)7-18(17)11-4-3-9(6-12-14)5-10(11)13(15)16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene?
1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene has a molecular weight of 270.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfinyl)-2-nitro-4-(nitrosomethyl)benzene is sourced from PubChem (CID 117059527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).