N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide

C9H13N3O — CID 142586839

IUPACN'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide
SMILESC=CC1=C(/N=C/N)CN(C(C)=O)C1
InChIInChI=1S/C9H13N3O/c1-3-8-4-12(7(2)13)5-9(8)11-6-10/h3,6H,1,4-5H2,2H3,(H2,10,11)
InChIKeyBZWUUTRQCHBXEU-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.28
Rot. Bonds2

About N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide

N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide (PubChem CID 142586839) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide.

Molecular Properties

Compound NameN'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide
PubChem CID142586839
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide
SMILESC=CC1=C(/N=C/N)CN(C(C)=O)C1
InChIInChI=1S/C9H13N3O/c1-3-8-4-12(7(2)13)5-9(8)11-6-10/h3,6H,1,4-5H2,2H3,(H2,10,11)
InChIKeyBZWUUTRQCHBXEU-UHFFFAOYSA-N
XLogP0.28
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-Ethenyl-4-(ethylideneamino)-2,5-dihydropyrrol-1-yl]ethanone
CID 143088905
Ethane;4-ethenyl-3-(methylideneamino)-1,2-dihydropyrrol-5-one
CID 143711201
Ethane;3-ethenyl-4-(methylideneamino)-1,2-dihydropyrrol-5-one
CID 145394076
3-ethenyl-1-methyl-4-(methylideneamino)-2H-pyrrol-5-one
CID 145416255
1-(2,4,9-Triazabicyclo[5.3.0]deca-1(7),2,4,5-tetraen-9-yl)ethanone
CID 169901296

Frequently Asked Questions

What is the IUPAC name of N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide?
The IUPAC name of N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide (CID 142586839) is N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide.
What is the SMILES notation for N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide?
The canonical SMILES for N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide is C=CC1=C(/N=C/N)CN(C(C)=O)C1.
What is the InChIKey of N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide?
The InChIKey is BZWUUTRQCHBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-8-4-12(7(2)13)5-9(8)11-6-10/h3,6H,1,4-5H2,2H3,(H2,10,11).
What are the key properties of N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide?
N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide has a molecular weight of 179.22 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-acetyl-4-ethenyl-2,5-dihydropyrrol-3-yl)methanimidamide is sourced from PubChem (CID 142586839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).