N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide

C7H6N4O — CID 595639

IUPACN'-(2,1,3-benzoxadiazol-4-yl)methanimidamide
SMILESN/C=N/c1cccc2nonc12
InChIInChI=1S/C7H6N4O/c8-4-9-5-2-1-3-6-7(5)11-12-10-6/h1-4H,(H2,8,9)
InChIKeyAHKWFHMKHKJPQY-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.84
Rot. Bonds1

About N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide

N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide (PubChem CID 595639) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide.

Molecular Properties

Compound NameN'-(2,1,3-benzoxadiazol-4-yl)methanimidamide
PubChem CID595639
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC NameN'-(2,1,3-benzoxadiazol-4-yl)methanimidamide
SMILESN/C=N/c1cccc2nonc12
InChIInChI=1S/C7H6N4O/c8-4-9-5-2-1-3-6-7(5)11-12-10-6/h1-4H,(H2,8,9)
InChIKeyAHKWFHMKHKJPQY-UHFFFAOYSA-N
XLogP0.84
TPSA77.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,1,3-Benzoxadiazole
CID 67501
4-Nitrobenzotriazole
CID 80533
4-Nitro-2,1,3-benzothiadiazole
CID 81062
4-Amino-7-nitrobenzofurazan
CID 601894
4-Nitro-2,1,3-benzoxadiazol-5-amine
CID 555700
2,1,3-Benzoxadiazol-4-amine
CID 584570
4-Nitrobenzo-2-oxa-1,3-diazole
CID 27814
7-Nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 4365824
4-Nitrobenzofuroxan
CID 29244
4-Nitrobenzofurazan 3-oxide
CID 234270
4-Nitro-2,1,3-benzoselenadiazole
CID 4161717
N-2,1,3-benzoxadiazol-4-yl-N'-hydroxyimidoformamide
CID 657551

Frequently Asked Questions

What is the IUPAC name of N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide?
The IUPAC name of N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide (CID 595639) is N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide.
What is the SMILES notation for N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide?
The canonical SMILES for N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide is N/C=N/c1cccc2nonc12.
What is the InChIKey of N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide?
The InChIKey is AHKWFHMKHKJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c8-4-9-5-2-1-3-6-7(5)11-12-10-6/h1-4H,(H2,8,9).
What are the key properties of N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide?
N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide has a molecular weight of 162.15 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,1,3-benzoxadiazol-4-yl)methanimidamide is sourced from PubChem (CID 595639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).