6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

C12H19N5O4 — CID 103470370

IUPAC6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCCCCN(CCO)c1ncc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-2-3-4-16(5-6-18)12-10(17(20)21)7-9(8-14-12)11(13)15-19/h7-8,18-19H,2-6H2,1H3,(H2,13,15)
InChIKeyBOJVXZDNOKKOIR-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.68
Rot. Bonds8

About 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 103470370) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID103470370
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCCCCN(CCO)c1ncc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-2-3-4-16(5-6-18)12-10(17(20)21)7-9(8-14-12)11(13)15-19/h7-8,18-19H,2-6H2,1H3,(H2,13,15)
InChIKeyBOJVXZDNOKKOIR-UHFFFAOYSA-N
XLogP0.68
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107480069
6-[butyl(cyclopropyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470368
N'-hydroxy-6-[methyl(propyl)amino]-5-nitropyridine-3-carboximidamide
CID 103470281
6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 103472842
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470406
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
2-[butyl(2-hydroxyethyl)amino]-N'-hydroxypyridine-3-carboximidamide
CID 61446274
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936
6-(1-ethoxypropan-2-yloxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103488543
N'-hydroxy-2-[methyl(pentyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935186
N'-hydroxy-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboximidamide
CID 103470634

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 103470370) is 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is CCCCN(CCO)c1ncc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is BOJVXZDNOKKOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-3-4-16(5-6-18)12-10(17(20)21)7-9(8-14-12)11(13)15-19/h7-8,18-19H,2-6H2,1H3,(H2,13,15).
What are the key properties of 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 297.31 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 103470370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).