benzene;methanol;hydrate

C13H18O2 — CID 20505568

IUPACbenzene;methanol;hydrate
SMILESCO.O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.CH4O.H2O/c2*1-2-4-6-5-3-1;1-2;/h2*1-6H;2H,1H3;1H2
InChIKeyNPZDKVBYUQQVDS-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.16
Rot. Bonds

About benzene;methanol;hydrate

benzene;methanol;hydrate (PubChem CID 20505568) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is benzene;methanol;hydrate.

Molecular Properties

Compound Namebenzene;methanol;hydrate
PubChem CID20505568
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namebenzene;methanol;hydrate
SMILESCO.O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.CH4O.H2O/c2*1-2-4-6-5-3-1;1-2;/h2*1-6H;2H,1H3;1H2
InChIKeyNPZDKVBYUQQVDS-UHFFFAOYSA-N
XLogP2.16
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;methanol;hydrate?
The IUPAC name of benzene;methanol;hydrate (CID 20505568) is benzene;methanol;hydrate.
What is the SMILES notation for benzene;methanol;hydrate?
The canonical SMILES for benzene;methanol;hydrate is CO.O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methanol;hydrate?
The InChIKey is NPZDKVBYUQQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.CH4O.H2O/c2*1-2-4-6-5-3-1;1-2;/h2*1-6H;2H,1H3;1H2.
What are the key properties of benzene;methanol;hydrate?
benzene;methanol;hydrate has a molecular weight of 206.28 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanol;hydrate is sourced from PubChem (CID 20505568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).