pyridine-3-carbaldehyde;hydrate;hydrochloride

C6H8ClNO2 — CID 87987230

IUPACpyridine-3-carbaldehyde;hydrate;hydrochloride
SMILESCl.O.O=Cc1cccnc1
InChIInChI=1S/C6H5NO.ClH.H2O/c8-5-6-2-1-3-7-4-6;;/h1-5H;1H;1H2
InChIKeyFAKUGCRXMAJOHN-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.49
Rot. Bonds1

About pyridine-3-carbaldehyde;hydrate;hydrochloride

pyridine-3-carbaldehyde;hydrate;hydrochloride (PubChem CID 87987230) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is pyridine-3-carbaldehyde;hydrate;hydrochloride.

Molecular Properties

Compound Namepyridine-3-carbaldehyde;hydrate;hydrochloride
PubChem CID87987230
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Namepyridine-3-carbaldehyde;hydrate;hydrochloride
SMILESCl.O.O=Cc1cccnc1
InChIInChI=1S/C6H5NO.ClH.H2O/c8-5-6-2-1-3-7-4-6;;/h1-5H;1H;1H2
InChIKeyFAKUGCRXMAJOHN-UHFFFAOYSA-N
XLogP0.49
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;pyridine-3-carbaldehyde
CID 174684947
pyridine-3-carbaldehyde;triethylborane
CID 10976604
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
2-deuteriopyridine-3-carbaldehyde
CID 58597360
(Z)-3-pyridin-3-ylprop-2-enenitrile
CID 10441725
dihydroxy-methoxy-diphenyl-λ5-phosphane;pyridine-3-carbaldehyde
CID 161103202
benzaldehyde;bis(pyridine)
CID 174954830
CID 131858610
CID 131858610
(Z)-2-methoxy-3-pyridin-3-ylprop-2-enal
CID 102492010
3-[(E)-2-[3,5-bis[(E)-2-pyridin-3-ylethenyl]phenyl]ethenyl]pyridine
CID 175663425
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
2,3,5,6-tetrakis[(E)-2-pyridin-3-ylethenyl]pyrazine
CID 19937846

Frequently Asked Questions

What is the IUPAC name of pyridine-3-carbaldehyde;hydrate;hydrochloride?
The IUPAC name of pyridine-3-carbaldehyde;hydrate;hydrochloride (CID 87987230) is pyridine-3-carbaldehyde;hydrate;hydrochloride.
What is the SMILES notation for pyridine-3-carbaldehyde;hydrate;hydrochloride?
The canonical SMILES for pyridine-3-carbaldehyde;hydrate;hydrochloride is Cl.O.O=Cc1cccnc1.
What is the InChIKey of pyridine-3-carbaldehyde;hydrate;hydrochloride?
The InChIKey is FAKUGCRXMAJOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO.ClH.H2O/c8-5-6-2-1-3-7-4-6;;/h1-5H;1H;1H2.
What are the key properties of pyridine-3-carbaldehyde;hydrate;hydrochloride?
pyridine-3-carbaldehyde;hydrate;hydrochloride has a molecular weight of 161.59 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbaldehyde;hydrate;hydrochloride is sourced from PubChem (CID 87987230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).