N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile

C17H20N6O5 — CID 172923674

IUPACN'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile
SMILESCN.Cc1ccc(/C(N)=N/O)cc1[N+](=O)[O-].Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O3.C8H6N2O2.CH5N/c1-5-2-3-6(8(9)10-12)4-7(5)11(13)14;1-6-2-3-7(5-9)4-8(6)10(11)12;1-2/h2-4,12H,1H3,(H2,9,10);2-4H,1H3;2H2,1H3
InChIKeyNEPBKWDXBZNQMR-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.35
Rot. Bonds3

About N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile

N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile (PubChem CID 172923674) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile
PubChem CID172923674
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC NameN'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile
SMILESCN.Cc1ccc(/C(N)=N/O)cc1[N+](=O)[O-].Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O3.C8H6N2O2.CH5N/c1-5-2-3-6(8(9)10-12)4-7(5)11(13)14;1-6-2-3-7(5-9)4-8(6)10(11)12;1-2/h2-4,12H,1H3,(H2,9,10);2-4H,1H3;2H2,1H3
InChIKeyNEPBKWDXBZNQMR-UHFFFAOYSA-N
XLogP2.35
TPSA194.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile
CID 158939002
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
ethane;4-methyl-3-nitrobenzamide
CID 143806264
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
4-amino-3-nitrobenzonitrile
CID 595901
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile?
The IUPAC name of N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile (CID 172923674) is N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile.
What is the SMILES notation for N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile?
The canonical SMILES for N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile is CN.Cc1ccc(/C(N)=N/O)cc1[N+](=O)[O-].Cc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile?
The InChIKey is NEPBKWDXBZNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3.C8H6N2O2.CH5N/c1-5-2-3-6(8(9)10-12)4-7(5)11(13)14;1-6-2-3-7(5-9)4-8(6)10(11)12;1-2/h2-4,12H,1H3,(H2,9,10);2-4H,1H3;2H2,1H3.
What are the key properties of N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile?
N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile has a molecular weight of 388.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile is sourced from PubChem (CID 172923674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).