4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine

C15H17N3O2S — CID 133339629

IUPAC4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCc1ccc(C2CCCN2c2cc(C)c([N+](=O)[O-])cn2)s1
InChIInChI=1S/C15H17N3O2S/c1-10-8-15(16-9-13(10)18(19)20)17-7-3-4-12(17)14-6-5-11(2)21-14/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyQAVAKJJHAIKICX-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.01
Rot. Bonds3

About 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine

4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 133339629) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine
PubChem CID133339629
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCc1ccc(C2CCCN2c2cc(C)c([N+](=O)[O-])cn2)s1
InChIInChI=1S/C15H17N3O2S/c1-10-8-15(16-9-13(10)18(19)20)17-7-3-4-12(17)14-6-5-11(2)21-14/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyQAVAKJJHAIKICX-UHFFFAOYSA-N
XLogP4.01
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
[4-ethyl-1-(4-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 103353516
2,5-dimethyl-1-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 79175970
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
5-methyl-4-nitro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 83259903
(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
1-[[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
CID 133396975

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine (CID 133339629) is 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine is Cc1ccc(C2CCCN2c2cc(C)c([N+](=O)[O-])cn2)s1.
What is the InChIKey of 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is QAVAKJJHAIKICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-8-15(16-9-13(10)18(19)20)17-7-3-4-12(17)14-6-5-11(2)21-14/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine?
4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 303.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133339629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).