benzene;1-hydroxypropan-2-one

C9H12O2 — CID 160632578

IUPACbenzene;1-hydroxypropan-2-one
SMILESCC(=O)CO.c1ccccc1
InChIInChI=1S/C6H6.C3H6O2/c1-2-4-6-5-3-1;1-3(5)2-4/h1-6H;4H,2H2,1H3
InChIKeyRICJIIOTUKYCIO-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.25
Rot. Bonds1

About benzene;1-hydroxypropan-2-one

benzene;1-hydroxypropan-2-one (PubChem CID 160632578) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is benzene;1-hydroxypropan-2-one.

Molecular Properties

Compound Namebenzene;1-hydroxypropan-2-one
PubChem CID160632578
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebenzene;1-hydroxypropan-2-one
SMILESCC(=O)CO.c1ccccc1
InChIInChI=1S/C6H6.C3H6O2/c1-2-4-6-5-3-1;1-3(5)2-4/h1-6H;4H,2H2,1H3
InChIKeyRICJIIOTUKYCIO-UHFFFAOYSA-N
XLogP1.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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acetaldehyde;1-hydroxypropan-2-one
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benzene;propan-2-one;hydrate
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CID 88828646
acetic acid;benzene;ethene
CID 70594790
benzene;ethane;bis(propan-2-one);sulfane
CID 158412996
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Frequently Asked Questions

What is the IUPAC name of benzene;1-hydroxypropan-2-one?
The IUPAC name of benzene;1-hydroxypropan-2-one (CID 160632578) is benzene;1-hydroxypropan-2-one.
What is the SMILES notation for benzene;1-hydroxypropan-2-one?
The canonical SMILES for benzene;1-hydroxypropan-2-one is CC(=O)CO.c1ccccc1.
What is the InChIKey of benzene;1-hydroxypropan-2-one?
The InChIKey is RICJIIOTUKYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O2/c1-2-4-6-5-3-1;1-3(5)2-4/h1-6H;4H,2H2,1H3.
What are the key properties of benzene;1-hydroxypropan-2-one?
benzene;1-hydroxypropan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-hydroxypropan-2-one is sourced from PubChem (CID 160632578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).