(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine

C11H15BrN2 — CID 136981562

IUPAC(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine
SMILESCC/C(C)=C1\C=CN\C1=N/C=C(\C)Br
InChIInChI=1S/C11H15BrN2/c1-4-8(2)10-5-6-13-11(10)14-7-9(3)12/h5-7H,4H2,1-3H3,(H,13,14)/b9-7+,10-8+
InChIKeyPBOZAFYYFSYRFZ-FIFLTTCUSA-N
MW255.16 g/mol
LogP3.48
Rot. Bonds2

About (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine

(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine (PubChem CID 136981562) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine.

Molecular Properties

Compound Name(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine
PubChem CID136981562
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine
SMILESCC/C(C)=C1\C=CN\C1=N/C=C(\C)Br
InChIInChI=1S/C11H15BrN2/c1-4-8(2)10-5-6-13-11(10)14-7-9(3)12/h5-7H,4H2,1-3H3,(H,13,14)/b9-7+,10-8+
InChIKeyPBOZAFYYFSYRFZ-FIFLTTCUSA-N
XLogP3.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine?
The IUPAC name of (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine (CID 136981562) is (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine.
What is the SMILES notation for (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine?
The canonical SMILES for (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine is CC/C(C)=C1\C=CN\C1=N/C=C(\C)Br.
What is the InChIKey of (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine?
The InChIKey is PBOZAFYYFSYRFZ-FIFLTTCUSA-N. The full InChI is InChI=1S/C11H15BrN2/c1-4-8(2)10-5-6-13-11(10)14-7-9(3)12/h5-7H,4H2,1-3H3,(H,13,14)/b9-7+,10-8+.
What are the key properties of (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine?
(3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine has a molecular weight of 255.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(E)-2-bromoprop-1-enyl]-3-butan-2-ylidene-1H-pyrrol-2-imine is sourced from PubChem (CID 136981562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).