5-nitro-1-thiophen-2-yl-2H-indazol-3-one

C11H7N3O3S — CID 141188033

IUPAC5-nitro-1-thiophen-2-yl-2H-indazol-3-one
SMILESO=c1[nH]n(-c2cccs2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7N3O3S/c15-11-8-6-7(14(16)17)3-4-9(8)13(12-11)10-2-1-5-18-10/h1-6H,(H,12,15)
InChIKeyJCGOHSHSTMUQPX-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.29
Rot. Bonds2

About 5-nitro-1-thiophen-2-yl-2H-indazol-3-one

5-nitro-1-thiophen-2-yl-2H-indazol-3-one (PubChem CID 141188033) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-nitro-1-thiophen-2-yl-2H-indazol-3-one.

Molecular Properties

Compound Name5-nitro-1-thiophen-2-yl-2H-indazol-3-one
PubChem CID141188033
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name5-nitro-1-thiophen-2-yl-2H-indazol-3-one
SMILESO=c1[nH]n(-c2cccs2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7N3O3S/c15-11-8-6-7(14(16)17)3-4-9(8)13(12-11)10-2-1-5-18-10/h1-6H,(H,12,15)
InChIKeyJCGOHSHSTMUQPX-UHFFFAOYSA-N
XLogP2.29
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-thiophen-2-yl-2H-indazol-3-one?
The IUPAC name of 5-nitro-1-thiophen-2-yl-2H-indazol-3-one (CID 141188033) is 5-nitro-1-thiophen-2-yl-2H-indazol-3-one.
What is the SMILES notation for 5-nitro-1-thiophen-2-yl-2H-indazol-3-one?
The canonical SMILES for 5-nitro-1-thiophen-2-yl-2H-indazol-3-one is O=c1[nH]n(-c2cccs2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-1-thiophen-2-yl-2H-indazol-3-one?
The InChIKey is JCGOHSHSTMUQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-11-8-6-7(14(16)17)3-4-9(8)13(12-11)10-2-1-5-18-10/h1-6H,(H,12,15).
What are the key properties of 5-nitro-1-thiophen-2-yl-2H-indazol-3-one?
5-nitro-1-thiophen-2-yl-2H-indazol-3-one has a molecular weight of 261.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-thiophen-2-yl-2H-indazol-3-one is sourced from PubChem (CID 141188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).