benzene;propan-2-one

C9H12O — CID 22015841

IUPACbenzene;propan-2-one
SMILESCC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O/c1-2-4-6-5-3-1;1-3(2)4/h1-6H;1-2H3
InChIKeyTXHIDIHEXDFONW-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.28
Rot. Bonds

About benzene;propan-2-one

benzene;propan-2-one (PubChem CID 22015841) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is benzene;propan-2-one.

Molecular Properties

Compound Namebenzene;propan-2-one
PubChem CID22015841
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namebenzene;propan-2-one
SMILESCC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O/c1-2-4-6-5-3-1;1-3(2)4/h1-6H;1-2H3
InChIKeyTXHIDIHEXDFONW-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;propan-2-one?
The IUPAC name of benzene;propan-2-one (CID 22015841) is benzene;propan-2-one.
What is the SMILES notation for benzene;propan-2-one?
The canonical SMILES for benzene;propan-2-one is CC(C)=O.c1ccccc1.
What is the InChIKey of benzene;propan-2-one?
The InChIKey is TXHIDIHEXDFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O/c1-2-4-6-5-3-1;1-3(2)4/h1-6H;1-2H3.
What are the key properties of benzene;propan-2-one?
benzene;propan-2-one has a molecular weight of 136.19 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propan-2-one is sourced from PubChem (CID 22015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).