4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile

C11H8N2O4S — CID 170475739

IUPAC4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
SMILESCS(=O)(=O)c1ccc(C#CCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c1-18(16,17)10-6-5-9(4-2-3-7-12)11(8-10)13(14)15/h5-6,8H,3H2,1H3
InChIKeyHIFKWDBINMSINI-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.26
Rot. Bonds2

About 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile

4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile (PubChem CID 170475739) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
PubChem CID170475739
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
SMILESCS(=O)(=O)c1ccc(C#CCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S/c1-18(16,17)10-6-5-9(4-2-3-7-12)11(8-10)13(14)15/h5-6,8H,3H2,1H3
InChIKeyHIFKWDBINMSINI-UHFFFAOYSA-N
XLogP1.26
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile (CID 170475739) is 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile is CS(=O)(=O)c1ccc(C#CCC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile?
The InChIKey is HIFKWDBINMSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c1-18(16,17)10-6-5-9(4-2-3-7-12)11(8-10)13(14)15/h5-6,8H,3H2,1H3.
What are the key properties of 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile?
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile has a molecular weight of 264.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile is sourced from PubChem (CID 170475739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).