2-(1,3-dinitropropan-2-yl)thiophene

C7H8N2O4S — CID 46185573

IUPAC2-(1,3-dinitropropan-2-yl)thiophene
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C7H8N2O4S/c10-8(11)4-6(5-9(12)13)7-2-1-3-14-7/h1-3,6H,4-5H2
InChIKeyJZSLHFFPGXNXCA-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.39
Rot. Bonds5

About 2-(1,3-dinitropropan-2-yl)thiophene

2-(1,3-dinitropropan-2-yl)thiophene (PubChem CID 46185573) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(1,3-dinitropropan-2-yl)thiophene.

Molecular Properties

Compound Name2-(1,3-dinitropropan-2-yl)thiophene
PubChem CID46185573
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name2-(1,3-dinitropropan-2-yl)thiophene
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C7H8N2O4S/c10-8(11)4-6(5-9(12)13)7-2-1-3-14-7/h1-3,6H,4-5H2
InChIKeyJZSLHFFPGXNXCA-UHFFFAOYSA-N
XLogP1.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.39
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

Thiophene, 2-(2-nitroethyl)-
CID 11105610
2-[(1R,2R,3R)-2-fluoro-3-nitrocyclopropyl]thiophene
CID 164681134
2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
2-(2-Nitropropyl)thiophene
CID 14451950
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
AG-H-20477
CID 12164601
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424
2-Methyl-5-(1-nitropropan-2-yl)thiophene
CID 74347697

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dinitropropan-2-yl)thiophene?
The IUPAC name of 2-(1,3-dinitropropan-2-yl)thiophene (CID 46185573) is 2-(1,3-dinitropropan-2-yl)thiophene.
What is the SMILES notation for 2-(1,3-dinitropropan-2-yl)thiophene?
The canonical SMILES for 2-(1,3-dinitropropan-2-yl)thiophene is O=[N+]([O-])CC(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-(1,3-dinitropropan-2-yl)thiophene?
The InChIKey is JZSLHFFPGXNXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c10-8(11)4-6(5-9(12)13)7-2-1-3-14-7/h1-3,6H,4-5H2.
What are the key properties of 2-(1,3-dinitropropan-2-yl)thiophene?
2-(1,3-dinitropropan-2-yl)thiophene has a molecular weight of 216.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dinitropropan-2-yl)thiophene is sourced from PubChem (CID 46185573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).