N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide

C12H19N5O4 — CID 76935259

IUPACN'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
SMILESCC(C)N(CCCO)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H19N5O4/c1-8(2)16(4-3-5-18)12-10(11(13)15-19)6-9(7-14-12)17(20)21/h6-8,18-19H,3-5H2,1-2H3,(H2,13,15)
InChIKeySWMHELABAGJEFL-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.68
Rot. Bonds7

About N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide

N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide (PubChem CID 76935259) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
PubChem CID76935259
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC NameN'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
SMILESCC(C)N(CCCO)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H19N5O4/c1-8(2)16(4-3-5-18)12-10(11(13)15-19)6-9(7-14-12)17(20)21/h6-8,18-19H,3-5H2,1-2H3,(H2,13,15)
InChIKeySWMHELABAGJEFL-UHFFFAOYSA-N
XLogP0.68
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide (CID 76935259) is N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide is CC(C)N(CCCO)c1ncc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The InChIKey is SWMHELABAGJEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-8(2)16(4-3-5-18)12-10(11(13)15-19)6-9(7-14-12)17(20)21/h6-8,18-19H,3-5H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide has a molecular weight of 297.31 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 76935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).