6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide

C12H18N6O3 — CID 103470430

IUPAC6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCC1CN(c2ncc(C(N)=NO)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H18N6O3/c1-8-7-17(4-3-16(8)2)12-10(18(20)21)5-9(6-14-12)11(13)15-19/h5-6,8,19H,3-4,7H2,1-2H3,(H2,13,15)
InChIKeyJVRJLWAUQNCNMF-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.22
Rot. Bonds3

About 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide

6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 103470430) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID103470430
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCC1CN(c2ncc(C(N)=NO)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H18N6O3/c1-8-7-17(4-3-16(8)2)12-10(18(20)21)5-9(6-14-12)11(13)15-19/h5-6,8,19H,3-4,7H2,1-2H3,(H2,13,15)
InChIKeyJVRJLWAUQNCNMF-UHFFFAOYSA-N
XLogP0.22
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470512
N'-hydroxy-6-(4-hydroxypiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 103470251
6-(2-ethylthiomorpholin-4-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470536
N'-hydroxy-6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 103470225
6-(2-ethyl-5-methylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470498
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
N'-hydroxy-6-imidazol-1-yl-5-nitropyridine-3-carboximidamide
CID 103470566
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55216040
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 104967597

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 103470430) is 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide is CC1CN(c2ncc(C(N)=NO)cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is JVRJLWAUQNCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-8-7-17(4-3-16(8)2)12-10(18(20)21)5-9(6-14-12)11(13)15-19/h5-6,8,19H,3-4,7H2,1-2H3,(H2,13,15).
What are the key properties of 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 294.31 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 103470430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).