methyl 4-nitro-3-thiophen-3-ylbutanoate

C9H11NO4S — CID 22563930

IUPACmethyl 4-nitro-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)4-8(5-10(12)13)7-2-3-15-6-7/h2-3,6,8H,4-5H2,1H3
InChIKeyLXZCQFWTMOVNNA-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-nitro-3-thiophen-3-ylbutanoate

methyl 4-nitro-3-thiophen-3-ylbutanoate (PubChem CID 22563930) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 4-nitro-3-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-thiophen-3-ylbutanoate
PubChem CID22563930
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 4-nitro-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)4-8(5-10(12)13)7-2-3-15-6-7/h2-3,6,8H,4-5H2,1H3
InChIKeyLXZCQFWTMOVNNA-UHFFFAOYSA-N
XLogP1.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-thiophen-3-ylbutanoate?
The IUPAC name of methyl 4-nitro-3-thiophen-3-ylbutanoate (CID 22563930) is methyl 4-nitro-3-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 4-nitro-3-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 4-nitro-3-thiophen-3-ylbutanoate is COC(=O)CC(C[N+](=O)[O-])c1ccsc1.
What is the InChIKey of methyl 4-nitro-3-thiophen-3-ylbutanoate?
The InChIKey is LXZCQFWTMOVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-14-9(11)4-8(5-10(12)13)7-2-3-15-6-7/h2-3,6,8H,4-5H2,1H3.
What are the key properties of methyl 4-nitro-3-thiophen-3-ylbutanoate?
methyl 4-nitro-3-thiophen-3-ylbutanoate has a molecular weight of 229.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-thiophen-3-ylbutanoate is sourced from PubChem (CID 22563930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).