2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

C9H13N5O3 — CID 9420181

IUPAC2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C9H13N5O3/c1-7-10-9(14(16)17)11-13(7)6-8(15)12-4-2-3-5-12/h2-6H2,1H3
InChIKeyJHNOQMQEHJHYAJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.12
Rot. Bonds3

About 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 9420181) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID9420181
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C9H13N5O3/c1-7-10-9(14(16)17)11-13(7)6-8(15)12-4-2-3-5-12/h2-6H2,1H3
InChIKeyJHNOQMQEHJHYAJ-UHFFFAOYSA-N
XLogP0.12
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 137412422
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CID 153610509
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CID 166028017
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CID 3335365
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CID 9420173
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CID 9420184

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 9420181) is 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is Cc1nc([N+](=O)[O-])nn1CC(=O)N1CCCC1.
What is the InChIKey of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is JHNOQMQEHJHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-7-10-9(14(16)17)11-13(7)6-8(15)12-4-2-3-5-12/h2-6H2,1H3.
What are the key properties of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 239.23 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9420181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).