3-cyano-N'-methanimidoylbenzenecarboximidamide

C9H8N4 — CID 123454205

IUPAC3-cyano-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C9H8N4/c10-5-7-2-1-3-8(4-7)9(12)13-6-11/h1-4,6H,(H3,11,12,13)
InChIKeyBUFOCBKZGFPXEE-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.87
Rot. Bonds2

About 3-cyano-N'-methanimidoylbenzenecarboximidamide

3-cyano-N'-methanimidoylbenzenecarboximidamide (PubChem CID 123454205) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-cyano-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-cyano-N'-methanimidoylbenzenecarboximidamide
PubChem CID123454205
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name3-cyano-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C9H8N4/c10-5-7-2-1-3-8(4-7)9(12)13-6-11/h1-4,6H,(H3,11,12,13)
InChIKeyBUFOCBKZGFPXEE-UHFFFAOYSA-N
XLogP0.87
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-cyanobenzenecarbothioamide
CID 23279245
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 12540170
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
N'-(4-cyanophenyl)-3-fluorobenzenecarboximidamide
CID 71349171
3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide
CID 156645913
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
4-(3-cyanophenyl)benzenecarboximidamide
CID 6345365
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
3-(3-methoxybenzenecarboximidoyl)benzonitrile
CID 175142380
3-cyanobenzoic acid;silver
CID 88821173
3-(2-methanimidoylphenoxy)benzonitrile
CID 145120162
(E)-2-(3-cyanophenyl)-3-phenylprop-2-enamide
CID 124561936

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N'-methanimidoylbenzenecarboximidamide?
The IUPAC name of 3-cyano-N'-methanimidoylbenzenecarboximidamide (CID 123454205) is 3-cyano-N'-methanimidoylbenzenecarboximidamide.
What is the SMILES notation for 3-cyano-N'-methanimidoylbenzenecarboximidamide?
The canonical SMILES for 3-cyano-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N'-methanimidoylbenzenecarboximidamide?
The InChIKey is BUFOCBKZGFPXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c10-5-7-2-1-3-8(4-7)9(12)13-6-11/h1-4,6H,(H3,11,12,13).
What are the key properties of 3-cyano-N'-methanimidoylbenzenecarboximidamide?
3-cyano-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 172.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 123454205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).