2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide

C15H15N3O3 — CID 61030527

IUPAC2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-6-7-13(18(19)20)14(8-10)21-9-11-4-2-3-5-12(11)15(16)17/h2-8H,9H2,1H3,(H3,16,17)
InChIKeyAIVQAHOLGHMLTQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.77
Rot. Bonds5

About 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide

2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide (PubChem CID 61030527) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide
PubChem CID61030527
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-6-7-13(18(19)20)14(8-10)21-9-11-4-2-3-5-12(11)15(16)17/h2-8H,9H2,1H3,(H3,16,17)
InChIKeyAIVQAHOLGHMLTQ-UHFFFAOYSA-N
XLogP2.77
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.77
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

4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
2-[(2-chloro-4-nitrophenoxy)methyl]benzenecarboximidamide
CID 61030670
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
3-methoxy-2-[(2-nitrophenyl)methoxy]benzenecarboximidamide
CID 82253851
3-methoxy-4-[(2-nitrophenyl)methoxy]benzenecarboximidamide
CID 82253849
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
2-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzenecarboximidamide
CID 61034967
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
2-(2-chloro-6-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 107717026
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide (CID 61030527) is 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1COc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide?
The InChIKey is AIVQAHOLGHMLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-6-7-13(18(19)20)14(8-10)21-9-11-4-2-3-5-12(11)15(16)17/h2-8H,9H2,1H3,(H3,16,17).
What are the key properties of 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide?
2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide has a molecular weight of 285.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 61030527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).