N-butan-2-ylpyrrol-2-imine

C8H12N2 — CID 91128749

IUPACN-butan-2-ylpyrrol-2-imine
SMILESCCC(C)/N=C1/C=CC=N1
InChIInChI=1S/C8H12N2/c1-3-7(2)10-8-5-4-6-9-8/h4-7H,3H2,1-2H3/b10-8-
InChIKeySWSCLJVXCXPDKA-NTMALXAHSA-N
MW136.20 g/mol
LogP1.82
Rot. Bonds2

About N-butan-2-ylpyrrol-2-imine

N-butan-2-ylpyrrol-2-imine (PubChem CID 91128749) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is N-butan-2-ylpyrrol-2-imine.

Molecular Properties

Compound NameN-butan-2-ylpyrrol-2-imine
PubChem CID91128749
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC NameN-butan-2-ylpyrrol-2-imine
SMILESCCC(C)/N=C1/C=CC=N1
InChIInChI=1S/C8H12N2/c1-3-7(2)10-8-5-4-6-9-8/h4-7H,3H2,1-2H3/b10-8-
InChIKeySWSCLJVXCXPDKA-NTMALXAHSA-N
XLogP1.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-butan-2-ylpyrrol-2-imine?
The IUPAC name of N-butan-2-ylpyrrol-2-imine (CID 91128749) is N-butan-2-ylpyrrol-2-imine.
What is the SMILES notation for N-butan-2-ylpyrrol-2-imine?
The canonical SMILES for N-butan-2-ylpyrrol-2-imine is CCC(C)/N=C1/C=CC=N1.
What is the InChIKey of N-butan-2-ylpyrrol-2-imine?
The InChIKey is SWSCLJVXCXPDKA-NTMALXAHSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-7(2)10-8-5-4-6-9-8/h4-7H,3H2,1-2H3/b10-8-.
What are the key properties of N-butan-2-ylpyrrol-2-imine?
N-butan-2-ylpyrrol-2-imine has a molecular weight of 136.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylpyrrol-2-imine is sourced from PubChem (CID 91128749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).