N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide

C7H10N2O — CID 176965956

IUPACN-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide
SMILESC=N/C(C)=N/C(=C)C(C)=O
InChIInChI=1S/C7H10N2O/c1-5(6(2)10)9-7(3)8-4/h1,4H2,2-3H3/b9-7+
InChIKeyIMMOETCZOBKRSO-VQHVLOKHSA-N
MW138.17 g/mol
LogP1.21
Rot. Bonds2

About N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide

N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide (PubChem CID 176965956) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide
PubChem CID176965956
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC NameN-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide
SMILESC=N/C(C)=N/C(=C)C(C)=O
InChIInChI=1S/C7H10N2O/c1-5(6(2)10)9-7(3)8-4/h1,4H2,2-3H3/b9-7+
InChIKeyIMMOETCZOBKRSO-VQHVLOKHSA-N
XLogP1.21
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide?
The IUPAC name of N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide (CID 176965956) is N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide.
What is the SMILES notation for N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide?
The canonical SMILES for N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide is C=N/C(C)=N/C(=C)C(C)=O.
What is the InChIKey of N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide?
The InChIKey is IMMOETCZOBKRSO-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H10N2O/c1-5(6(2)10)9-7(3)8-4/h1,4H2,2-3H3/b9-7+.
What are the key properties of N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide?
N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide has a molecular weight of 138.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-(3-oxobut-1-en-2-yl)ethanimidamide is sourced from PubChem (CID 176965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).