(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone

C13H18N4O3 — CID 97327495

IUPAC(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C)C[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O3/c1-9-7-15(3)8-10(2)16(9)13(18)12-5-4-11(6-14-12)17(19)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyDBMCUEPUTZVJSS-AOOOYVTPSA-N
MW278.31 g/mol
LogP1.15
Rot. Bonds2

About (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone

(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone (PubChem CID 97327495) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone
PubChem CID97327495
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C)C[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O3/c1-9-7-15(3)8-10(2)16(9)13(18)12-5-4-11(6-14-12)17(19)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyDBMCUEPUTZVJSS-AOOOYVTPSA-N
XLogP1.15
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.15
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

(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
CID 71917360
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
CID 170155915
(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(5-methyl-2-pyridinyl)methanone
CID 134435081
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740
N-methoxy-N-methyl-5-nitropyridine-2-carboxamide
CID 169122058
5-nitropyridine-2-carbothioamide
CID 82668935
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
CID 40622070
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
N-methyl-2-(4-methylpiperidin-1-yl)-N-(5-nitro-2-pyridinyl)acetamide
CID 141358879
N-hydrazinylidene-5-nitropyridine-2-carboxamide
CID 126667337
5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone?
The IUPAC name of (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone (CID 97327495) is (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone?
The canonical SMILES for (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C)C[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone?
The InChIKey is DBMCUEPUTZVJSS-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-7-15(3)8-10(2)16(9)13(18)12-5-4-11(6-14-12)17(19)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+.
What are the key properties of (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone?
(5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone has a molecular weight of 278.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-pyridinyl)-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 97327495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).