4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile

C9H9N3O4S — CID 154753078

IUPAC4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4S/c10-5-1-2-7-17(15,16)9-8(12(13)14)4-3-6-11-9/h3-4,6H,1-2,7H2
InChIKeyZPODLPLBBQUTHL-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.07
Rot. Bonds5

About 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile

4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile (PubChem CID 154753078) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile
PubChem CID154753078
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4S/c10-5-1-2-7-17(15,16)9-8(12(13)14)4-3-6-11-9/h3-4,6H,1-2,7H2
InChIKeyZPODLPLBBQUTHL-UHFFFAOYSA-N
XLogP1.07
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyclopropylsulfonyl-3-nitropyridine
CID 153380489
(3R)-3-amino-3-(3-nitro-2-pyridinyl)propanenitrile
CID 55262389
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
CID 54997173
N-cyclopropyl-3-nitropyridine-2-sulfonamide
CID 71650427
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
3-nitro-2-piperidin-4-ylsulfonylpyridine
CID 71635613
1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine
CID 71635629
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
[(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperidin-2-yl]methanamine
CID 97165430
4-(3-chlorophenyl)sulfonylbutanenitrile
CID 64692249
acetonitrile;1,2-dinitrobenzene
CID 174895848

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile?
The IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile (CID 154753078) is 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile.
What is the SMILES notation for 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile?
The canonical SMILES for 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile is N#CCCCS(=O)(=O)c1ncccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile?
The InChIKey is ZPODLPLBBQUTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c10-5-1-2-7-17(15,16)9-8(12(13)14)4-3-6-11-9/h3-4,6H,1-2,7H2.
What are the key properties of 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile?
4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile has a molecular weight of 255.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile is sourced from PubChem (CID 154753078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).