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

C12H16N4O4 — CID 76935210

IUPACN'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
SMILESCC1COCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H16N4O4/c1-8-7-20-5-4-15(8)11-3-2-9(16(18)19)6-10(11)12(13)14-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,13,14)
InChIKeyOFASYFNKMPEIQL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.91
Rot. Bonds3

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

N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide (PubChem CID 76935210) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
PubChem CID76935210
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC NameN'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
SMILESCC1COCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H16N4O4/c1-8-7-20-5-4-15(8)11-3-2-9(16(18)19)6-10(11)12(13)14-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,13,14)
InChIKeyOFASYFNKMPEIQL-UHFFFAOYSA-N
XLogP0.91
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 114892403
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
CID 83098123
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
CID 102958217
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
N'-hydroxy-5-nitro-2-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 76935447
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
CID 107080268
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide (CID 76935210) is N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide is CC1COCCN1c1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide?
The InChIKey is OFASYFNKMPEIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8-7-20-5-4-15(8)11-3-2-9(16(18)19)6-10(11)12(13)14-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide has a molecular weight of 280.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).