2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile

C12H13N3O5S — CID 4540943

IUPAC2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
SMILESN#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5S/c13-5-8-20-12-4-3-10(9-11(12)15(16)17)21(18,19)14-6-1-2-7-14/h3-4,9H,1-2,6-8H2
InChIKeyBRPZKZQYTNWEPC-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.28
Rot. Bonds5

About 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile (PubChem CID 4540943) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
PubChem CID4540943
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
SMILESN#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5S/c13-5-8-20-12-4-3-10(9-11(12)15(16)17)21(18,19)14-6-1-2-7-14/h3-4,9H,1-2,6-8H2
InChIKeyBRPZKZQYTNWEPC-UHFFFAOYSA-N
XLogP1.28
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile?
The IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile (CID 4540943) is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile.
What is the SMILES notation for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile?
The canonical SMILES for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile is N#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile?
The InChIKey is BRPZKZQYTNWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c13-5-8-20-12-4-3-10(9-11(12)15(16)17)21(18,19)14-6-1-2-7-14/h3-4,9H,1-2,6-8H2.
What are the key properties of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile?
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile has a molecular weight of 311.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile is sourced from PubChem (CID 4540943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).