(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid

C8H6BrNO4S — CID 164655929

IUPAC(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Br)c([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C8H6BrNO4S/c1-4(8(11)12)2-5-3-6(9)7(15-5)10(13)14/h2-3H,1H3,(H,11,12)/b4-2+
InChIKeySSOZKXUILDYDMK-DUXPYHPUSA-N
MW292.11 g/mol
LogP2.91
Rot. Bonds3

About (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid

(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 164655929) has the molecular formula C8H6BrNO4S and a molecular weight of 292.11 g/mol. Its IUPAC name is (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid
PubChem CID164655929
Molecular FormulaC8H6BrNO4S
Molecular Weight292.11 g/mol
Exact Mass290.92
IUPAC Name(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Br)c([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C8H6BrNO4S/c1-4(8(11)12)2-5-3-6(9)7(15-5)10(13)14/h2-3H,1H3,(H,11,12)/b4-2+
InChIKeySSOZKXUILDYDMK-DUXPYHPUSA-N
XLogP2.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 52.91
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-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid (CID 164655929) is (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid is C/C(=C\c1cc(Br)c([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is SSOZKXUILDYDMK-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H6BrNO4S/c1-4(8(11)12)2-5-3-6(9)7(15-5)10(13)14/h2-3H,1H3,(H,11,12)/b4-2+.
What are the key properties of (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 292.11 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 164655929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).