(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine

C8H10N2 — CID 142257773

IUPAC(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1cc[nH]c1
InChIInChI=1S/C8H10N2/c1-2-8(9)5-7-3-4-10-6-7/h2-6,10H,1,9H2/b8-5+
InChIKeyWORXSBQNKVZXPK-VMPITWQZSA-N
MW134.18 g/mol
LogP1.50
Rot. Bonds2

About (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine

(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine (PubChem CID 142257773) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine
PubChem CID142257773
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1cc[nH]c1
InChIInChI=1S/C8H10N2/c1-2-8(9)5-7-3-4-10-6-7/h2-6,10H,1,9H2/b8-5+
InChIKeyWORXSBQNKVZXPK-VMPITWQZSA-N
XLogP1.50
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine 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 (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine (CID 142257773) is (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine is C=C/C(N)=C\c1cc[nH]c1.
What is the InChIKey of (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine?
The InChIKey is WORXSBQNKVZXPK-VMPITWQZSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-8(9)5-7-3-4-10-6-7/h2-6,10H,1,9H2/b8-5+.
What are the key properties of (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine?
(1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine has a molecular weight of 134.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1H-pyrrol-3-yl)buta-1,3-dien-2-amine is sourced from PubChem (CID 142257773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).