2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile

C8H9N3O — CID 54101560

IUPAC2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile
SMILESC=CCn1cc(O)c(C#N)c1N
InChIInChI=1S/C8H9N3O/c1-2-3-11-5-7(12)6(4-9)8(11)10/h2,5,12H,1,3,10H2
InChIKeyNAVNDUVUNXBWAE-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.83
Rot. Bonds2

About 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile

2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile (PubChem CID 54101560) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile
PubChem CID54101560
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile
SMILESC=CCn1cc(O)c(C#N)c1N
InChIInChI=1S/C8H9N3O/c1-2-3-11-5-7(12)6(4-9)8(11)10/h2,5,12H,1,3,10H2
InChIKeyNAVNDUVUNXBWAE-UHFFFAOYSA-N
XLogP0.83
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile 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 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile (CID 54101560) is 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile is C=CCn1cc(O)c(C#N)c1N.
What is the InChIKey of 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile?
The InChIKey is NAVNDUVUNXBWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-3-11-5-7(12)6(4-9)8(11)10/h2,5,12H,1,3,10H2.
What are the key properties of 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile?
2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-1-prop-2-enylpyrrole-3-carbonitrile is sourced from PubChem (CID 54101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).