2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile

C10H8N2O4S — CID 84846577

IUPAC2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O4S/c1-17(15,16)10(7-11)6-8-2-4-9(5-3-8)12(13)14/h2-6H,1H3
InChIKeyRMJUULGUYGQXNR-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.50
Rot. Bonds3

About 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile

2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 84846577) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID84846577
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O4S/c1-17(15,16)10(7-11)6-8-2-4-9(5-3-8)12(13)14/h2-6H,1H3
InChIKeyRMJUULGUYGQXNR-UHFFFAOYSA-N
XLogP1.50
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
CID 162400501
(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 8828302
(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
CID 44607954
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
CID 119093630
(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828339
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile (CID 84846577) is 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile is CS(=O)(=O)C(C#N)=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is RMJUULGUYGQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-17(15,16)10(7-11)6-8-2-4-9(5-3-8)12(13)14/h2-6H,1H3.
What are the key properties of 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile?
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 252.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 84846577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).