1-phenylethanone;hydrate;hydrochloride

C8H11ClO2 — CID 21258111

IUPAC1-phenylethanone;hydrate;hydrochloride
SMILESCC(=O)c1ccccc1.Cl.O
InChIInChI=1S/C8H8O.ClH.H2O/c1-7(9)8-5-3-2-4-6-8;;/h2-6H,1H3;1H;1H2
InChIKeyBBEMABSRXGMUAP-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.49
Rot. Bonds1

About 1-phenylethanone;hydrate;hydrochloride

1-phenylethanone;hydrate;hydrochloride (PubChem CID 21258111) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 1-phenylethanone;hydrate;hydrochloride.

Molecular Properties

Compound Name1-phenylethanone;hydrate;hydrochloride
PubChem CID21258111
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name1-phenylethanone;hydrate;hydrochloride
SMILESCC(=O)c1ccccc1.Cl.O
InChIInChI=1S/C8H8O.ClH.H2O/c1-7(9)8-5-3-2-4-6-8;;/h2-6H,1H3;1H;1H2
InChIKeyBBEMABSRXGMUAP-UHFFFAOYSA-N
XLogP1.49
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249
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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone;hydrate;hydrochloride?
The IUPAC name of 1-phenylethanone;hydrate;hydrochloride (CID 21258111) is 1-phenylethanone;hydrate;hydrochloride.
What is the SMILES notation for 1-phenylethanone;hydrate;hydrochloride?
The canonical SMILES for 1-phenylethanone;hydrate;hydrochloride is CC(=O)c1ccccc1.Cl.O.
What is the InChIKey of 1-phenylethanone;hydrate;hydrochloride?
The InChIKey is BBEMABSRXGMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.ClH.H2O/c1-7(9)8-5-3-2-4-6-8;;/h2-6H,1H3;1H;1H2.
What are the key properties of 1-phenylethanone;hydrate;hydrochloride?
1-phenylethanone;hydrate;hydrochloride has a molecular weight of 174.63 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone;hydrate;hydrochloride is sourced from PubChem (CID 21258111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).