(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C7H6N2O3S — CID 55267138

IUPAC(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H6N2O3S/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+
InChIKeyVFGTXBDSHQWALL-HNQUOIGGSA-N
MW198.20 g/mol
LogP1.15
Rot. Bonds3

About (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 55267138) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID55267138
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H6N2O3S/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+
InChIKeyVFGTXBDSHQWALL-HNQUOIGGSA-N
XLogP1.15
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.15
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-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 55267138) is (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide is NC(=O)/C=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is VFGTXBDSHQWALL-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 198.20 g/mol, XLogP of 1.15, 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-2-yl)prop-2-enamide is sourced from PubChem (CID 55267138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).