3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile

C12H10N4O4S — CID 84590118

IUPAC3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H10N4O4S/c13-7-10-2-1-3-11(6-10)21(19,20)5-4-15-8-12(14-9-15)16(17)18/h1-3,6,8-9H,4-5H2
InChIKeyBKSXSLUZNCPZMR-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.14
Rot. Bonds5

About 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile

3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 84590118) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
PubChem CID84590118
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H10N4O4S/c13-7-10-2-1-3-11(6-10)21(19,20)5-4-15-8-12(14-9-15)16(17)18/h1-3,6,8-9H,4-5H2
InChIKeyBKSXSLUZNCPZMR-UHFFFAOYSA-N
XLogP1.14
TPSA118.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile (CID 84590118) is 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCn2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is BKSXSLUZNCPZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c13-7-10-2-1-3-11(6-10)21(19,20)5-4-15-8-12(14-9-15)16(17)18/h1-3,6,8-9H,4-5H2.
What are the key properties of 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile?
3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 306.30 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 84590118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).