methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate

C7H9NO4S — CID 71177400

IUPACmethyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate
SMILESCOC(=O)CC1C=C([N+](=O)[O-])SC1
InChIInChI=1S/C7H9NO4S/c1-12-7(9)3-5-2-6(8(10)11)13-4-5/h2,5H,3-4H2,1H3
InChIKeyXYBCCZGVRTVDAV-UHFFFAOYSA-N
MW203.22 g/mol
LogP1.03
Rot. Bonds3

About methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate

methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 71177400) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate
PubChem CID71177400
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namemethyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate
SMILESCOC(=O)CC1C=C([N+](=O)[O-])SC1
InChIInChI=1S/C7H9NO4S/c1-12-7(9)3-5-2-6(8(10)11)13-4-5/h2,5H,3-4H2,1H3
InChIKeyXYBCCZGVRTVDAV-UHFFFAOYSA-N
XLogP1.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.03
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

2-(5-Nitro-2,3-dihydrothiophen-3-yl)acetic acid
CID 89344863

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate (CID 71177400) is methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate is COC(=O)CC1C=C([N+](=O)[O-])SC1.
What is the InChIKey of methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is XYBCCZGVRTVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-12-7(9)3-5-2-6(8(10)11)13-4-5/h2,5H,3-4H2,1H3.
What are the key properties of methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate?
methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 203.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitro-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 71177400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).