4-cyclopropylsulfonyl-2-nitrobenzonitrile

C10H8N2O4S — CID 58967366

IUPAC4-cyclopropylsulfonyl-2-nitrobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c11-6-7-1-2-9(5-10(7)12(13)14)17(15,16)8-3-4-8/h1-2,5,8H,3-4H2
InChIKeyNUYZKYMCQNJLBS-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.40
Rot. Bonds3

About 4-cyclopropylsulfonyl-2-nitrobenzonitrile

4-cyclopropylsulfonyl-2-nitrobenzonitrile (PubChem CID 58967366) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-2-nitrobenzonitrile
PubChem CID58967366
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name4-cyclopropylsulfonyl-2-nitrobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c11-6-7-1-2-9(5-10(7)12(13)14)17(15,16)8-3-4-8/h1-2,5,8H,3-4H2
InChIKeyNUYZKYMCQNJLBS-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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

4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
CID 114157445
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522
4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
CID 123327911
1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
CID 167436707
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
CID 106256152
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75425353
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
CID 115308161

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-2-nitrobenzonitrile?
The IUPAC name of 4-cyclopropylsulfonyl-2-nitrobenzonitrile (CID 58967366) is 4-cyclopropylsulfonyl-2-nitrobenzonitrile.
What is the SMILES notation for 4-cyclopropylsulfonyl-2-nitrobenzonitrile?
The canonical SMILES for 4-cyclopropylsulfonyl-2-nitrobenzonitrile is N#Cc1ccc(S(=O)(=O)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-cyclopropylsulfonyl-2-nitrobenzonitrile?
The InChIKey is NUYZKYMCQNJLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c11-6-7-1-2-9(5-10(7)12(13)14)17(15,16)8-3-4-8/h1-2,5,8H,3-4H2.
What are the key properties of 4-cyclopropylsulfonyl-2-nitrobenzonitrile?
4-cyclopropylsulfonyl-2-nitrobenzonitrile has a molecular weight of 252.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-2-nitrobenzonitrile is sourced from PubChem (CID 58967366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).