N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide

C6H9IN2 — CID 90138256

IUPACN-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide
SMILES[H]/N=C/C(=C\N=C\I)CC
InChIInChI=1S/C6H9IN2/c1-2-6(3-8)4-9-5-7/h3-5,8H,2H2,1H3/b6-4-,8-3+,9-5+
InChIKeyCKIUIHYRILCMSR-XXTZGLCESA-N
MW236.06 g/mol
LogP2.39
Rot. Bonds3

About N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide

N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide (PubChem CID 90138256) has the molecular formula C6H9IN2 and a molecular weight of 236.06 g/mol. Its IUPAC name is N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide.

Molecular Properties

Compound NameN-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide
PubChem CID90138256
Molecular FormulaC6H9IN2
Molecular Weight236.06 g/mol
Exact Mass235.98
IUPAC NameN-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide
SMILES[H]/N=C/C(=C\N=C\I)CC
InChIInChI=1S/C6H9IN2/c1-2-6(3-8)4-9-5-7/h3-5,8H,2H2,1H3/b6-4-,8-3+,9-5+
InChIKeyCKIUIHYRILCMSR-XXTZGLCESA-N
XLogP2.39
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide?
The IUPAC name of N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide (CID 90138256) is N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide.
What is the SMILES notation for N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide?
The canonical SMILES for N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide is [H]/N=C/C(=C\N=C\I)CC.
What is the InChIKey of N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide?
The InChIKey is CKIUIHYRILCMSR-XXTZGLCESA-N. The full InChI is InChI=1S/C6H9IN2/c1-2-6(3-8)4-9-5-7/h3-5,8H,2H2,1H3/b6-4-,8-3+,9-5+.
What are the key properties of N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide?
N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide has a molecular weight of 236.06 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-methanimidoylbut-1-enyl]methanimidoyl iodide is sourced from PubChem (CID 90138256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).