2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride

C5H7ClN2O — CID 86735846

IUPAC2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
SMILESCl.O=CCc1cnc[nH]1
InChIInChI=1S/C5H6N2O.ClH/c8-2-1-5-3-6-4-7-5;/h2-4H,1H2,(H,6,7);1H
InChIKeyCTAPKJYGKYQERX-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.57
Rot. Bonds2

About 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride

2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride (PubChem CID 86735846) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
PubChem CID86735846
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
SMILESCl.O=CCc1cnc[nH]1
InChIInChI=1S/C5H6N2O.ClH/c8-2-1-5-3-6-4-7-5;/h2-4H,1H2,(H,6,7);1H
InChIKeyCTAPKJYGKYQERX-UHFFFAOYSA-N
XLogP0.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-imidazol-5-yl)acetaldehyde;hydrochloride?
The IUPAC name of 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride (CID 86735846) is 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride.
What is the SMILES notation for 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride?
The canonical SMILES for 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride is Cl.O=CCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride?
The InChIKey is CTAPKJYGKYQERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.ClH/c8-2-1-5-3-6-4-7-5;/h2-4H,1H2,(H,6,7);1H.
What are the key properties of 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride?
2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride has a molecular weight of 146.58 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride is sourced from PubChem (CID 86735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).