N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide

C9H12N4 — CID 89322122

IUPACN,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide
SMILESC/C(=N\C=C/C(C)C)N(C#N)C#N
InChIInChI=1S/C9H12N4/c1-8(2)4-5-12-9(3)13(6-10)7-11/h4-5,8H,1-3H3/b5-4-,12-9+
InChIKeyGDHVWADBRUOADW-KVWUJKKISA-N
MW176.22 g/mol
LogP1.84
Rot. Bonds2

About N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide

N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide (PubChem CID 89322122) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide.

Molecular Properties

Compound NameN,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide
PubChem CID89322122
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide
SMILESC/C(=N\C=C/C(C)C)N(C#N)C#N
InChIInChI=1S/C9H12N4/c1-8(2)4-5-12-9(3)13(6-10)7-11/h4-5,8H,1-3H3/b5-4-,12-9+
InChIKeyGDHVWADBRUOADW-KVWUJKKISA-N
XLogP1.84
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide?
The IUPAC name of N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide (CID 89322122) is N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide.
What is the SMILES notation for N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide?
The canonical SMILES for N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide is C/C(=N\C=C/C(C)C)N(C#N)C#N.
What is the InChIKey of N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide?
The InChIKey is GDHVWADBRUOADW-KVWUJKKISA-N. The full InChI is InChI=1S/C9H12N4/c1-8(2)4-5-12-9(3)13(6-10)7-11/h4-5,8H,1-3H3/b5-4-,12-9+.
What are the key properties of N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide?
N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide has a molecular weight of 176.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyano-N'-[(Z)-3-methylbut-1-enyl]ethanimidamide is sourced from PubChem (CID 89322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).