2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide

C13H19N5O3 — CID 76986788

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2C(N)=NO)C1
InChIInChI=1S/C13H19N5O3/c1-16(2)10-5-6-17(8-10)12-4-3-9(18(20)21)7-11(12)13(14)15-19/h3-4,7,10,19H,5-6,8H2,1-2H3,(H2,14,15)
InChIKeyLCXHHHJQVFALOL-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.83
Rot. Bonds4

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide

2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide (PubChem CID 76986788) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
PubChem CID76986788
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2C(N)=NO)C1
InChIInChI=1S/C13H19N5O3/c1-16(2)10-5-6-17(8-10)12-4-3-9(18(20)21)7-11(12)13(14)15-19/h3-4,7,10,19H,5-6,8H2,1-2H3,(H2,14,15)
InChIKeyLCXHHHJQVFALOL-UHFFFAOYSA-N
XLogP0.83
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
CID 102958217
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
5-chloro-2-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77109614
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
6-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768980
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide (CID 76986788) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide is CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2C(N)=NO)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The InChIKey is LCXHHHJQVFALOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-16(2)10-5-6-17(8-10)12-4-3-9(18(20)21)7-11(12)13(14)15-19/h3-4,7,10,19H,5-6,8H2,1-2H3,(H2,14,15).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide has a molecular weight of 293.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76986788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).