(4R)-5-nitro-4-thiophen-2-ylpentan-2-one

C9H11NO3S — CID 46201463

IUPAC(4R)-5-nitro-4-thiophen-2-ylpentan-2-one
SMILESCC(=O)C[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO3S/c1-7(11)5-8(6-10(12)13)9-3-2-4-14-9/h2-4,8H,5-6H2,1H3/t8-/m1/s1
InChIKeyACNZITPQMUEEDM-MRVPVSSYSA-N
MW213.26 g/mol
LogP2.09
Rot. Bonds5

About (4R)-5-nitro-4-thiophen-2-ylpentan-2-one

(4R)-5-nitro-4-thiophen-2-ylpentan-2-one (PubChem CID 46201463) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (4R)-5-nitro-4-thiophen-2-ylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-nitro-4-thiophen-2-ylpentan-2-one
PubChem CID46201463
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(4R)-5-nitro-4-thiophen-2-ylpentan-2-one
SMILESCC(=O)C[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO3S/c1-7(11)5-8(6-10(12)13)9-3-2-4-14-9/h2-4,8H,5-6H2,1H3/t8-/m1/s1
InChIKeyACNZITPQMUEEDM-MRVPVSSYSA-N
XLogP2.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.09
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 (4R)-5-nitro-4-thiophen-2-ylpentan-2-one?
The IUPAC name of (4R)-5-nitro-4-thiophen-2-ylpentan-2-one (CID 46201463) is (4R)-5-nitro-4-thiophen-2-ylpentan-2-one.
What is the SMILES notation for (4R)-5-nitro-4-thiophen-2-ylpentan-2-one?
The canonical SMILES for (4R)-5-nitro-4-thiophen-2-ylpentan-2-one is CC(=O)C[C@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of (4R)-5-nitro-4-thiophen-2-ylpentan-2-one?
The InChIKey is ACNZITPQMUEEDM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(11)5-8(6-10(12)13)9-3-2-4-14-9/h2-4,8H,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (4R)-5-nitro-4-thiophen-2-ylpentan-2-one?
(4R)-5-nitro-4-thiophen-2-ylpentan-2-one has a molecular weight of 213.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-nitro-4-thiophen-2-ylpentan-2-one is sourced from PubChem (CID 46201463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).