(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine

C10H14N2 — CID 170054521

IUPAC(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1=CC(C)N=C1C
InChIInChI=1S/C10H14N2/c1-7(4-5-11)10-6-8(2)12-9(10)3/h4-6,8,11H,1-3H3/b7-4+,11-5+
InChIKeyDGFQOQZNDMMKMZ-CNAFAHAUSA-N
MW162.24 g/mol
LogP2.37
Rot. Bonds2

About (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine

(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine (PubChem CID 170054521) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine
PubChem CID170054521
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1=CC(C)N=C1C
InChIInChI=1S/C10H14N2/c1-7(4-5-11)10-6-8(2)12-9(10)3/h4-6,8,11H,1-3H3/b7-4+,11-5+
InChIKeyDGFQOQZNDMMKMZ-CNAFAHAUSA-N
XLogP2.37
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine?
The IUPAC name of (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine (CID 170054521) is (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine?
The canonical SMILES for (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine is [H]/N=C/C=C(\C)C1=CC(C)N=C1C.
What is the InChIKey of (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine?
The InChIKey is DGFQOQZNDMMKMZ-CNAFAHAUSA-N. The full InChI is InChI=1S/C10H14N2/c1-7(4-5-11)10-6-8(2)12-9(10)3/h4-6,8,11H,1-3H3/b7-4+,11-5+.
What are the key properties of (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine?
(E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine has a molecular weight of 162.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-2H-pyrrol-4-yl)but-2-en-1-imine is sourced from PubChem (CID 170054521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).