(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone

C11H13ClN2O3S — CID 114033539

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7-4-5-13(6-8(7)12)11(15)9-2-3-10(18-9)14(16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyAIBBHMXRGCSVRK-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.75
Rot. Bonds2

About (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone (PubChem CID 114033539) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
PubChem CID114033539
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7-4-5-13(6-8(7)12)11(15)9-2-3-10(18-9)14(16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyAIBBHMXRGCSVRK-UHFFFAOYSA-N
XLogP2.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456257
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 23284984

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone (CID 114033539) is (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone is CC1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1Cl.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
The InChIKey is AIBBHMXRGCSVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7-4-5-13(6-8(7)12)11(15)9-2-3-10(18-9)14(16)17/h2-3,7-8H,4-6H2,1H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone has a molecular weight of 288.76 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 114033539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).