(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid

C7H5NO4S — CID 12666429

IUPAC(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4S/c9-7(10)2-1-5-3-6(8(11)12)13-4-5/h1-4H,(H,9,10)/b2-1+
InChIKeyHLFBTHDEEWFMFI-OWOJBTEDSA-N
MW199.19 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid

(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid (PubChem CID 12666429) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
PubChem CID12666429
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4S/c9-7(10)2-1-5-3-6(8(11)12)13-4-5/h1-4H,(H,9,10)/b2-1+
InChIKeyHLFBTHDEEWFMFI-OWOJBTEDSA-N
XLogP1.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid (CID 12666429) is (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1csc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid?
The InChIKey is HLFBTHDEEWFMFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-7(10)2-1-5-3-6(8(11)12)13-4-5/h1-4H,(H,9,10)/b2-1+.
What are the key properties of (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid?
(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid has a molecular weight of 199.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 12666429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).