2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

C12H20N6O3 — CID 77017344

IUPAC2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCN(C)CCCN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H20N6O3/c1-16(2)5-4-6-17(3)12-10(11(13)15-19)7-9(8-14-12)18(20)21/h7-8,19H,4-6H2,1-3H3,(H2,13,15)
InChIKeyDIQQKQGPNVSQPS-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.47
Rot. Bonds7

About 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 77017344) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID77017344
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCN(C)CCCN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H20N6O3/c1-16(2)5-4-6-17(3)12-10(11(13)15-19)7-9(8-14-12)18(20)21/h7-8,19H,4-6H2,1-3H3,(H2,13,15)
InChIKeyDIQQKQGPNVSQPS-UHFFFAOYSA-N
XLogP0.47
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.47
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

N'-hydroxy-2-[methyl(pentyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935186
N'-hydroxy-2-[methyl(2-methylsulfanylethyl)amino]-5-nitropyridine-3-carboximidamide
CID 103954983
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935257
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
N'-hydroxy-2-(2-hydroxyethoxy)-5-nitropyridine-3-carboximidamide
CID 55037210
N'-hydroxy-6-[methyl(propyl)amino]-5-nitropyridine-3-carboximidamide
CID 103470281
2-[3-aminopropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 113285817
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 77017344) is 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is CN(C)CCCN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is DIQQKQGPNVSQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-16(2)5-4-6-17(3)12-10(11(13)15-19)7-9(8-14-12)18(20)21/h7-8,19H,4-6H2,1-3H3,(H2,13,15).
What are the key properties of 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 296.33 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 77017344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).