N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide

C14H13N3O3 — CID 4121047

IUPACN-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
SMILESCc1ccccc1/N=C(\NO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O3/c1-10-5-2-3-8-13(10)15-14(16-18)11-6-4-7-12(9-11)17(19)20/h2-9,18H,1H3,(H,15,16)
InChIKeyJQSBQHFRPLZCBX-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.96
Rot. Bonds3

About N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide

N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide (PubChem CID 4121047) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
PubChem CID4121047
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC NameN-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
SMILESCc1ccccc1/N=C(\NO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O3/c1-10-5-2-3-8-13(10)15-14(16-18)11-6-4-7-12(9-11)17(19)20/h2-9,18H,1H3,(H,15,16)
InChIKeyJQSBQHFRPLZCBX-UHFFFAOYSA-N
XLogP2.96
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-methylphenyl)-4-nitrobenzenecarboximidamide
CID 4779414
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
CID 3112328
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
CID 3124576
N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide
CID 3347972
N-hydroxy-3-nitro-N'-(5-propan-2-yl-4-pyrazol-1-yl-1H-pyrazol-3-yl)benzenecarboximidamide
CID 101267193
1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene
CID 174567098
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide?
The IUPAC name of N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide (CID 4121047) is N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide is Cc1ccccc1/N=C(\NO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide?
The InChIKey is JQSBQHFRPLZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10-5-2-3-8-13(10)15-14(16-18)11-6-4-7-12(9-11)17(19)20/h2-9,18H,1H3,(H,15,16).
What are the key properties of N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide?
N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide has a molecular weight of 271.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 4121047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).