N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide

C9H14N4 — CID 176544192

IUPACN-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide
SMILES[H]/N=C/N=C1\NC=C\C1=C(\C)N(C)C
InChIInChI=1S/C9H14N4/c1-7(13(2)3)8-4-5-11-9(8)12-6-10/h4-6H,1-3H3,(H2,10,11,12)/b8-7+
InChIKeyCCGWOWSBKNCTET-BQYQJAHWSA-N
MW178.24 g/mol
LogP0.94
Rot. Bonds2

About N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide

N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide (PubChem CID 176544192) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide
PubChem CID176544192
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC NameN-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide
SMILES[H]/N=C/N=C1\NC=C\C1=C(\C)N(C)C
InChIInChI=1S/C9H14N4/c1-7(13(2)3)8-4-5-11-9(8)12-6-10/h4-6H,1-3H3,(H2,10,11,12)/b8-7+
InChIKeyCCGWOWSBKNCTET-BQYQJAHWSA-N
XLogP0.94
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The IUPAC name of N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide (CID 176544192) is N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide.
What is the SMILES notation for N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The canonical SMILES for N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide is [H]/N=C/N=C1\NC=C\C1=C(\C)N(C)C.
What is the InChIKey of N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The InChIKey is CCGWOWSBKNCTET-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14N4/c1-7(13(2)3)8-4-5-11-9(8)12-6-10/h4-6H,1-3H3,(H2,10,11,12)/b8-7+.
What are the key properties of N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide?
N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide has a molecular weight of 178.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[1-(dimethylamino)ethylidene]-1H-pyrrol-2-ylidene]methanimidamide is sourced from PubChem (CID 176544192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).