2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine

C8H11ClN4O2S — CID 119089471

IUPAC2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine
SMILESCCC(/N=C(\N)N[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C8H11ClN4O2S/c1-2-5(6-3-4-7(9)16-6)11-8(10)12-13(14)15/h3-5H,2H2,1H3,(H3,10,11,12)
InChIKeyZOCGDLMMXQHQEX-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.95
Rot. Bonds4

About 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine

2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine (PubChem CID 119089471) has the molecular formula C8H11ClN4O2S and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine
PubChem CID119089471
Molecular FormulaC8H11ClN4O2S
Molecular Weight262.72 g/mol
Exact Mass262.03
IUPAC Name2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine
SMILESCCC(/N=C(\N)N[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C8H11ClN4O2S/c1-2-5(6-3-4-7(9)16-6)11-8(10)12-13(14)15/h3-5H,2H2,1H3,(H3,10,11,12)
InChIKeyZOCGDLMMXQHQEX-UHFFFAOYSA-N
XLogP1.95
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine (CID 119089471) is 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine is CCC(/N=C(\N)N[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine?
The InChIKey is ZOCGDLMMXQHQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2S/c1-2-5(6-3-4-7(9)16-6)11-8(10)12-13(14)15/h3-5H,2H2,1H3,(H3,10,11,12).
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine?
2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine has a molecular weight of 262.72 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine is sourced from PubChem (CID 119089471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).