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

C6H12ClN3O2 — CID 155928075

IUPAC2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
SMILESCl.NC(C=O)Cc1cnc[nH]1.O
InChIInChI=1S/C6H9N3O.ClH.H2O/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);1H;1H2
InChIKeyANXQZYFJBSKCAV-UHFFFAOYSA-N
MW193.63 g/mol
LogP-0.92
Rot. Bonds3

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

2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride (PubChem CID 155928075) has the molecular formula C6H12ClN3O2 and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
PubChem CID155928075
Molecular FormulaC6H12ClN3O2
Molecular Weight193.63 g/mol
Exact Mass193.06
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
SMILESCl.NC(C=O)Cc1cnc[nH]1.O
InChIInChI=1S/C6H9N3O.ClH.H2O/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);1H;1H2
InChIKeyANXQZYFJBSKCAV-UHFFFAOYSA-N
XLogP-0.92
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride (CID 155928075) is 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride is Cl.NC(C=O)Cc1cnc[nH]1.O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride?
The InChIKey is ANXQZYFJBSKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O.ClH.H2O/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);1H;1H2.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride?
2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride has a molecular weight of 193.63 g/mol, XLogP of -0.92, 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;hydrate;hydrochloride is sourced from PubChem (CID 155928075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).