propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate

C13H14N2O6S — CID 130442262

IUPACpropan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
SMILESCC(C)OC(=O)C(C#N)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S/c1-8(2)21-13(16)11(7-14)10-5-4-9(22(3,19)20)6-12(10)15(17)18/h4-6,8,11H,1-3H3
InChIKeyKTYSDDYNMTZQCA-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.56
Rot. Bonds5

About propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate

propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate (PubChem CID 130442262) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
PubChem CID130442262
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Namepropan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
SMILESCC(C)OC(=O)C(C#N)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S/c1-8(2)21-13(16)11(7-14)10-5-4-9(22(3,19)20)6-12(10)15(17)18/h4-6,8,11H,1-3H3
InChIKeyKTYSDDYNMTZQCA-UHFFFAOYSA-N
XLogP1.56
TPSA127.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate?
The IUPAC name of propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate (CID 130442262) is propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate.
What is the SMILES notation for propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate?
The canonical SMILES for propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate is CC(C)OC(=O)C(C#N)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate?
The InChIKey is KTYSDDYNMTZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-8(2)21-13(16)11(7-14)10-5-4-9(22(3,19)20)6-12(10)15(17)18/h4-6,8,11H,1-3H3.
What are the key properties of propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate?
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate has a molecular weight of 326.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate is sourced from PubChem (CID 130442262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).