2-amino-3-(1H-imidazol-5-yl)propanal

C6H9N3O — CID 775

IUPAC2-amino-3-(1H-imidazol-5-yl)propanal
SMILESNC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)
InChIKeyVYOIELONWKIZJS-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.52
Rot. Bonds3

About 2-amino-3-(1H-imidazol-5-yl)propanal

2-amino-3-(1H-imidazol-5-yl)propanal (PubChem CID 775) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanal.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanal
PubChem CID775
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanal
SMILESNC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)
InChIKeyVYOIELONWKIZJS-UHFFFAOYSA-N
XLogP-0.52
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal (CID 775) is 2-amino-3-(1H-imidazol-5-yl)propanal.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanal?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanal is NC(C=O)Cc1cnc[nH]1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanal?
The InChIKey is VYOIELONWKIZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanal?
2-amino-3-(1H-imidazol-5-yl)propanal has a molecular weight of 139.16 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanal is sourced from PubChem (CID 775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).