2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide

C13H18N4O3 — CID 76987365

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCC1(C)CCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-13(2)6-3-7-16(13)11-5-4-9(17(19)20)8-10(11)12(14)15-18/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15)
InChIKeyDEPWVPBBTUUSJZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds3

About 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide

2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide (PubChem CID 76987365) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
PubChem CID76987365
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCC1(C)CCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-13(2)6-3-7-16(13)11-5-4-9(17(19)20)8-10(11)12(14)15-18/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15)
InChIKeyDEPWVPBBTUUSJZ-UHFFFAOYSA-N
XLogP2.07
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929923
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
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
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
CID 82783897
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxyquinoline-3-carboximidamide
CID 77034276
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide (CID 76987365) is 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide is CC1(C)CCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide?
The InChIKey is DEPWVPBBTUUSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2)6-3-7-16(13)11-5-4-9(17(19)20)8-10(11)12(14)15-18/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide?
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide has a molecular weight of 278.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76987365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).