N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide

C9H9N3O — CID 130740122

IUPACN'-(cyanomethyl)-N-hydroxybenzenecarboximidamide
SMILESN#CC/N=C(\NO)c1ccccc1
InChIInChI=1S/C9H9N3O/c10-6-7-11-9(12-13)8-4-2-1-3-5-8/h1-5,13H,7H2,(H,11,12)
InChIKeyCMUAQYIBWGIPBX-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.94
Rot. Bonds2

About N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide

N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide (PubChem CID 130740122) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N-hydroxybenzenecarboximidamide
PubChem CID130740122
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC NameN'-(cyanomethyl)-N-hydroxybenzenecarboximidamide
SMILESN#CC/N=C(\NO)c1ccccc1
InChIInChI=1S/C9H9N3O/c10-6-7-11-9(12-13)8-4-2-1-3-5-8/h1-5,13H,7H2,(H,11,12)
InChIKeyCMUAQYIBWGIPBX-UHFFFAOYSA-N
XLogP0.94
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N'-[3-[[(hydroxyamino)-phenylmethylidene]amino]propyl]benzenecarboximidamide
CID 15406489
N-hydroxy-N'-[12-[[(hydroxyamino)-phenylmethylidene]amino]dodecyl]benzenecarboximidamide
CID 155517993
N'-butyl-N-hydroxybenzenecarboximidamide
CID 12936228
N'-ethylsulfonyl-N-hydroxybenzenecarboximidamide
CID 3425755
N'-[(E)-benzylideneamino]-N-hydroxybenzenecarboximidamide
CID 54606152
N'-(2-aminophenyl)-N-hydroxybenzenecarboximidamide
CID 13074508
CID 88763605
CID 88763605
N'-(3,5-dichlorophenyl)-N-hydroxybenzenecarboximidamide
CID 3813981
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
2-(4-benzoylphenyl)acetonitrile
CID 12827846
N'-cyanobenzenecarboximidamide;hydrochloride
CID 75485318
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide?
The IUPAC name of N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide (CID 130740122) is N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide.
What is the SMILES notation for N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide?
The canonical SMILES for N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide is N#CC/N=C(\NO)c1ccccc1.
What is the InChIKey of N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide?
The InChIKey is CMUAQYIBWGIPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-6-7-11-9(12-13)8-4-2-1-3-5-8/h1-5,13H,7H2,(H,11,12).
What are the key properties of N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide?
N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide has a molecular weight of 175.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N-hydroxybenzenecarboximidamide is sourced from PubChem (CID 130740122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).