(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine

C9H17N3O — CID 168910749

IUPAC(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine
SMILESCN1CCCC1.[H]/N=C/C=C(\N)C=O
InChIInChI=1S/C5H11N.C4H6N2O/c1-6-4-2-3-5-6;5-2-1-4(6)3-7/h2-5H2,1H3;1-3,5H,6H2/b;4-1-,5-2+
InChIKeyXSLCPXXKVKYKPW-JALDEIOPSA-N
MW183.26 g/mol
LogP0.39
Rot. Bonds2

About (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine

(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine (PubChem CID 168910749) has the molecular formula C9H17N3O and a molecular weight of 183.26 g/mol. Its IUPAC name is (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine.

Molecular Properties

Compound Name(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine
PubChem CID168910749
Molecular FormulaC9H17N3O
Molecular Weight183.26 g/mol
Exact Mass183.14
IUPAC Name(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine
SMILESCN1CCCC1.[H]/N=C/C=C(\N)C=O
InChIInChI=1S/C5H11N.C4H6N2O/c1-6-4-2-3-5-6;5-2-1-4(6)3-7/h2-5H2,1H3;1-3,5H,6H2/b;4-1-,5-2+
InChIKeyXSLCPXXKVKYKPW-JALDEIOPSA-N
XLogP0.39
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine?
The IUPAC name of (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine (CID 168910749) is (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine.
What is the SMILES notation for (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine?
The canonical SMILES for (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine is CN1CCCC1.[H]/N=C/C=C(\N)C=O.
What is the InChIKey of (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine?
The InChIKey is XSLCPXXKVKYKPW-JALDEIOPSA-N. The full InChI is InChI=1S/C5H11N.C4H6N2O/c1-6-4-2-3-5-6;5-2-1-4(6)3-7/h2-5H2,1H3;1-3,5H,6H2/b;4-1-,5-2+.
What are the key properties of (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine?
(Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine has a molecular weight of 183.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-iminobut-2-enal;1-methylpyrrolidine is sourced from PubChem (CID 168910749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).