(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone

C12H16N2O3S — CID 4111254

IUPAC(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(2)7-13(6-8)12(15)10-3-4-11(18-10)14(16)17/h3-4,8-9H,5-7H2,1-2H3
InChIKeyGKHBCLMKQVHTTL-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.77
Rot. Bonds2

About (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone

(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone (PubChem CID 4111254) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
PubChem CID4111254
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(2)7-13(6-8)12(15)10-3-4-11(18-10)14(16)17/h3-4,8-9H,5-7H2,1-2H3
InChIKeyGKHBCLMKQVHTTL-UHFFFAOYSA-N
XLogP2.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.77
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 (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone (CID 4111254) is (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone is CC1CC(C)CN(C(=O)c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The InChIKey is GKHBCLMKQVHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-5-9(2)7-13(6-8)12(15)10-3-4-11(18-10)14(16)17/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
(3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone has a molecular weight of 268.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 4111254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).