(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

C11H9N3O5S — CID 55999744

IUPAC(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2csc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C11H9N3O5S/c1-13-9(15)3-2-8(12-13)11(16)19-5-7-4-10(14(17)18)20-6-7/h2-4,6H,5H2,1H3
InChIKeyBEFZXORQMFGFNW-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.11
Rot. Bonds4

About (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55999744) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55999744
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2csc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C11H9N3O5S/c1-13-9(15)3-2-8(12-13)11(16)19-5-7-4-10(14(17)18)20-6-7/h2-4,6H,5H2,1H3
InChIKeyBEFZXORQMFGFNW-UHFFFAOYSA-N
XLogP1.11
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 55999744) is (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCc2csc([N+](=O)[O-])c2)ccc1=O.
What is the InChIKey of (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is BEFZXORQMFGFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-13-9(15)3-2-8(12-13)11(16)19-5-7-4-10(14(17)18)20-6-7/h2-4,6H,5H2,1H3.
What are the key properties of (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55999744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).