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

C6H11Cl2N3O — CID 87164507

IUPAC2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
SMILESCl.Cl.NC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C6H9N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);2*1H
InChIKeySVCRFKUXHMQMRG-UHFFFAOYSA-N
MW212.08 g/mol
LogP0.32
Rot. Bonds3

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

2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride (PubChem CID 87164507) has the molecular formula C6H11Cl2N3O and a molecular weight of 212.08 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
PubChem CID87164507
Molecular FormulaC6H11Cl2N3O
Molecular Weight212.08 g/mol
Exact Mass211.03
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
SMILESCl.Cl.NC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C6H9N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);2*1H
InChIKeySVCRFKUXHMQMRG-UHFFFAOYSA-N
XLogP0.32
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 50.32
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

2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
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(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
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chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride (CID 87164507) is 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride is Cl.Cl.NC(C=O)Cc1cnc[nH]1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride?
The InChIKey is SVCRFKUXHMQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2-5H,1,7H2,(H,8,9);2*1H.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride?
2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride has a molecular weight of 212.08 g/mol, XLogP of 0.32, 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;dihydrochloride is sourced from PubChem (CID 87164507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).