N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide

C12H18N4O4 — CID 76935040

IUPACN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
SMILESCC(C)N(CCO)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H18N4O4/c1-8(2)15(5-6-17)11-4-3-9(16(19)20)7-10(11)12(13)14-18/h3-4,7-8,17-18H,5-6H2,1-2H3,(H2,13,14)
InChIKeyJVSPWYGQXGPJPO-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.90
Rot. Bonds6

About N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide

N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide (PubChem CID 76935040) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
PubChem CID76935040
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC NameN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
SMILESCC(C)N(CCO)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H18N4O4/c1-8(2)15(5-6-17)11-4-3-9(16(19)20)7-10(11)12(13)14-18/h3-4,7-8,17-18H,5-6H2,1-2H3,(H2,13,14)
InChIKeyJVSPWYGQXGPJPO-UHFFFAOYSA-N
XLogP0.90
TPSA125.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
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

N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 77017432
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
CID 136768958
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide (CID 76935040) is N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide is CC(C)N(CCO)c1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide?
The InChIKey is JVSPWYGQXGPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8(2)15(5-6-17)11-4-3-9(16(19)20)7-10(11)12(13)14-18/h3-4,7-8,17-18H,5-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide has a molecular weight of 282.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).