2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide

C7H10N4 — CID 123879604

IUPAC2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide
SMILES[H]/N=C/N=C(\N)C(C#N)=C(C)C
InChIInChI=1S/C7H10N4/c1-5(2)6(3-8)7(10)11-4-9/h4H,1-2H3,(H3,9,10,11)
InChIKeyBYKVYBVWQZXDMQ-UHFFFAOYSA-N
MW150.19 g/mol
LogP0.81
Rot. Bonds2

About 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide

2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide (PubChem CID 123879604) has the molecular formula C7H10N4 and a molecular weight of 150.19 g/mol. Its IUPAC name is 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide.

Molecular Properties

Compound Name2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide
PubChem CID123879604
Molecular FormulaC7H10N4
Molecular Weight150.19 g/mol
Exact Mass150.09
IUPAC Name2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide
SMILES[H]/N=C/N=C(\N)C(C#N)=C(C)C
InChIInChI=1S/C7H10N4/c1-5(2)6(3-8)7(10)11-4-9/h4H,1-2H3,(H3,9,10,11)
InChIKeyBYKVYBVWQZXDMQ-UHFFFAOYSA-N
XLogP0.81
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide?
The IUPAC name of 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide (CID 123879604) is 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide.
What is the SMILES notation for 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide?
The canonical SMILES for 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide is [H]/N=C/N=C(\N)C(C#N)=C(C)C.
What is the InChIKey of 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide?
The InChIKey is BYKVYBVWQZXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4/c1-5(2)6(3-8)7(10)11-4-9/h4H,1-2H3,(H3,9,10,11).
What are the key properties of 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide?
2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide has a molecular weight of 150.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N'-methanimidoyl-3-methylbut-2-enimidamide is sourced from PubChem (CID 123879604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).