N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide

C13H18N4O4 — CID 102958217

IUPACN'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2/C(N)=N/O)CC1O
InChIInChI=1S/C13H18N4O4/c1-8-4-5-16(7-12(8)18)11-3-2-9(17(20)21)6-10(11)13(14)15-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,14,15)
InChIKeyQDOJWTCLHASHPB-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.90
Rot. Bonds3

About N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide

N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide (PubChem CID 102958217) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
PubChem CID102958217
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2/C(N)=N/O)CC1O
InChIInChI=1S/C13H18N4O4/c1-8-4-5-16(7-12(8)18)11-3-2-9(17(20)21)6-10(11)13(14)15-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,14,15)
InChIKeyQDOJWTCLHASHPB-UHFFFAOYSA-N
XLogP0.90
TPSA125.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958200
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
4-methyl-1-(3-nitrophenyl)piperidin-3-ol
CID 113347866
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide (CID 102958217) is N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide is CC1CCN(c2ccc([N+](=O)[O-])cc2/C(N)=N/O)CC1O.
What is the InChIKey of N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide?
The InChIKey is QDOJWTCLHASHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-4-5-16(7-12(8)18)11-3-2-9(17(20)21)6-10(11)13(14)15-19/h2-3,6,8,12,18-19H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide has a molecular weight of 294.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 102958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).