N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride

C6H11ClN4 — CID 126593825

IUPACN-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride
SMILES[H]/N=C(N)/C(N)=C(C)\N=C(/C)Cl
InChIInChI=1S/C6H11ClN4/c1-3(11-4(2)7)5(8)6(9)10/h8H2,1-2H3,(H3,9,10)/b5-3+,11-4+
InChIKeyWTPVNZIIBXIHBX-NIDLAPIMSA-N
MW174.64 g/mol
LogP0.77
Rot. Bonds2

About N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride

N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride (PubChem CID 126593825) has the molecular formula C6H11ClN4 and a molecular weight of 174.64 g/mol. Its IUPAC name is N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride
PubChem CID126593825
Molecular FormulaC6H11ClN4
Molecular Weight174.64 g/mol
Exact Mass174.07
IUPAC NameN-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride
SMILES[H]/N=C(N)/C(N)=C(C)\N=C(/C)Cl
InChIInChI=1S/C6H11ClN4/c1-3(11-4(2)7)5(8)6(9)10/h8H2,1-2H3,(H3,9,10)/b5-3+,11-4+
InChIKeyWTPVNZIIBXIHBX-NIDLAPIMSA-N
XLogP0.77
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.64
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride?
The IUPAC name of N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride (CID 126593825) is N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride.
What is the SMILES notation for N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride?
The canonical SMILES for N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride is [H]/N=C(N)/C(N)=C(C)\N=C(/C)Cl.
What is the InChIKey of N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride?
The InChIKey is WTPVNZIIBXIHBX-NIDLAPIMSA-N. The full InChI is InChI=1S/C6H11ClN4/c1-3(11-4(2)7)5(8)6(9)10/h8H2,1-2H3,(H3,9,10)/b5-3+,11-4+.
What are the key properties of N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride?
N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride has a molecular weight of 174.64 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,4-diamino-4-iminobut-2-en-2-yl]ethanimidoyl chloride is sourced from PubChem (CID 126593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).