(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one

C10H11NO3S — CID 11701354

IUPAC(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one
SMILESCC(=O)CC/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-8(12)4-5-9(11(13)14)7-10-3-2-6-15-10/h2-3,6-7H,4-5H2,1H3/b9-7+
InChIKeyHNQBSXWSQMAMPT-VQHVLOKHSA-N
MW225.27 g/mol
LogP2.73
Rot. Bonds5

About (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one

(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one (PubChem CID 11701354) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one.

Molecular Properties

Compound Name(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one
PubChem CID11701354
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one
SMILESCC(=O)CC/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-8(12)4-5-9(11(13)14)7-10-3-2-6-15-10/h2-3,6-7H,4-5H2,1H3/b9-7+
InChIKeyHNQBSXWSQMAMPT-VQHVLOKHSA-N
XLogP2.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one?
The IUPAC name of (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one (CID 11701354) is (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one.
What is the SMILES notation for (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one?
The canonical SMILES for (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one is CC(=O)CC/C(=C\c1cccs1)[N+](=O)[O-].
What is the InChIKey of (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one?
The InChIKey is HNQBSXWSQMAMPT-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8(12)4-5-9(11(13)14)7-10-3-2-6-15-10/h2-3,6-7H,4-5H2,1H3/b9-7+.
What are the key properties of (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one?
(E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one has a molecular weight of 225.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-nitro-6-thiophen-2-ylhex-5-en-2-one is sourced from PubChem (CID 11701354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).