(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride

C9H12ClN3O3S — CID 42933709

IUPAC(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])s1)N1CCNCC1
InChIInChI=1S/C9H11N3O3S.ClH/c13-9(11-5-3-10-4-6-11)7-1-2-8(16-7)12(14)15;/h1-2,10H,3-6H2;1H
InChIKeySWMBRSKUTZYCKS-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.12
Rot. Bonds2

About (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride

(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 42933709) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID42933709
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])s1)N1CCNCC1
InChIInChI=1S/C9H11N3O3S.ClH/c13-9(11-5-3-10-4-6-11)7-1-2-8(16-7)12(14)15;/h1-2,10H,3-6H2;1H
InChIKeySWMBRSKUTZYCKS-UHFFFAOYSA-N
XLogP1.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.12
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

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CID 207983
N-cyclopentyl-5-nitrothiophene-2-carboxamide
CID 2108334
1-(5-Nitrothiophene-2-carbonyl)-4-phenylpiperazine
CID 2479394
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 16373551
(2,6-Dimethylmorpholin-4-yl)-(5-nitrothiophen-2-yl)methanone
CID 4414718
2-Thiophenecarboxamide, N-(2-(dimethylamino)ethyl)-5-methyl-4-nitro-, monohydrochloride
CID 3077113
2-Thiophenecarboxamide, 5-methyl-N-(2-(4-morpholinyl)ethyl)-4-nitro-, monohydrochloride
CID 3077115
N-cycloheptyl-5-nitrothiophene-2-carboxamide
CID 4793744
2-nitro-N-prop-2-enylthiophene-5-carboxamide
CID 4208819
5-(piperidin-1-yl)-N-propylthiophene-2-carboxamide
CID 44480858
5-(4-methylpiperazin-1-yl)-N-propylthiophene-2-carboxamide
CID 44480860

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride (CID 42933709) is (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1ccc([N+](=O)[O-])s1)N1CCNCC1.
What is the InChIKey of (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is SWMBRSKUTZYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S.ClH/c13-9(11-5-3-10-4-6-11)7-1-2-8(16-7)12(14)15;/h1-2,10H,3-6H2;1H.
What are the key properties of (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride?
(5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 277.73 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 42933709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).