[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride

C11H16ClN3O3S — CID 119541104

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-5-8-2-3-13(6-8)11(15)9-4-10(14(16)17)18-7-9;/h4,7-8,12H,2-3,5-6H2,1H3;1H
InChIKeyPYBULZJRCCUZAQ-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.76
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride (PubChem CID 119541104) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
PubChem CID119541104
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-5-8-2-3-13(6-8)11(15)9-4-10(14(16)17)18-7-9;/h4,7-8,12H,2-3,5-6H2,1H3;1H
InChIKeyPYBULZJRCCUZAQ-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride (CID 119541104) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride is CNCC1CCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The InChIKey is PYBULZJRCCUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S.ClH/c1-12-5-8-2-3-13(6-8)11(15)9-4-10(14(16)17)18-7-9;/h4,7-8,12H,2-3,5-6H2,1H3;1H.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride has a molecular weight of 305.79 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119541104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).