benzene;propanal;dihydrochloride

C9H14Cl2O — CID 174736489

IUPACbenzene;propanal;dihydrochloride
SMILESCCC=O.Cl.Cl.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.2ClH/c1-2-4-6-5-3-1;1-2-3-4;;/h1-6H;3H,2H2,1H3;2*1H
InChIKeyPDVVYWJGKKRUMA-UHFFFAOYSA-N
MW209.12 g/mol
LogP3.13
Rot. Bonds1

About benzene;propanal;dihydrochloride

benzene;propanal;dihydrochloride (PubChem CID 174736489) has the molecular formula C9H14Cl2O and a molecular weight of 209.12 g/mol. Its IUPAC name is benzene;propanal;dihydrochloride.

Molecular Properties

Compound Namebenzene;propanal;dihydrochloride
PubChem CID174736489
Molecular FormulaC9H14Cl2O
Molecular Weight209.12 g/mol
Exact Mass208.04
IUPAC Namebenzene;propanal;dihydrochloride
SMILESCCC=O.Cl.Cl.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.2ClH/c1-2-4-6-5-3-1;1-2-3-4;;/h1-6H;3H,2H2,1H3;2*1H
InChIKeyPDVVYWJGKKRUMA-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;propanal;dihydrochloride?
The IUPAC name of benzene;propanal;dihydrochloride (CID 174736489) is benzene;propanal;dihydrochloride.
What is the SMILES notation for benzene;propanal;dihydrochloride?
The canonical SMILES for benzene;propanal;dihydrochloride is CCC=O.Cl.Cl.c1ccccc1.
What is the InChIKey of benzene;propanal;dihydrochloride?
The InChIKey is PDVVYWJGKKRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O.2ClH/c1-2-4-6-5-3-1;1-2-3-4;;/h1-6H;3H,2H2,1H3;2*1H.
What are the key properties of benzene;propanal;dihydrochloride?
benzene;propanal;dihydrochloride has a molecular weight of 209.12 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propanal;dihydrochloride is sourced from PubChem (CID 174736489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).