4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide

C9H11N5O — CID 154501666

IUPAC4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)ccc1CN=[N+]=[N-]
InChIInChI=1S/C9H11N5O/c1-6-4-7(9(10)13-15)2-3-8(6)5-12-14-11/h2-4,15H,5H2,1H3,(H2,10,13)
InChIKeyAACAHELKNHZWRS-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.90
Rot. Bonds3

About 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide

4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 154501666) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID154501666
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)ccc1CN=[N+]=[N-]
InChIInChI=1S/C9H11N5O/c1-6-4-7(9(10)13-15)2-3-8(6)5-12-14-11/h2-4,15H,5H2,1H3,(H2,10,13)
InChIKeyAACAHELKNHZWRS-UHFFFAOYSA-N
XLogP1.90
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
1-(azidomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 150075481
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
4-[(3,5-dimethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483204
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556
4-[(4-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483201
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide (CID 154501666) is 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(C(N)=NO)ccc1CN=[N+]=[N-].
What is the InChIKey of 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is AACAHELKNHZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-6-4-7(9(10)13-15)2-3-8(6)5-12-14-11/h2-4,15H,5H2,1H3,(H2,10,13).
What are the key properties of 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide?
4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 205.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 154501666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).