acetic acid;bis(pyridine);hydrate

C12H16N2O3 — CID 67804829

IUPACacetic acid;bis(pyridine);hydrate
SMILESCC(=O)O.O.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.C2H4O2.H2O/c2*1-2-4-6-5-3-1;1-2(3)4;/h2*1-5H;1H3,(H,3,4);1H2
InChIKeyRTESJVKZYIWPPA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.43
Rot. Bonds

About acetic acid;bis(pyridine);hydrate

acetic acid;bis(pyridine);hydrate (PubChem CID 67804829) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is acetic acid;bis(pyridine);hydrate.

Molecular Properties

Compound Nameacetic acid;bis(pyridine);hydrate
PubChem CID67804829
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameacetic acid;bis(pyridine);hydrate
SMILESCC(=O)O.O.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.C2H4O2.H2O/c2*1-2-4-6-5-3-1;1-2(3)4;/h2*1-5H;1H3,(H,3,4);1H2
InChIKeyRTESJVKZYIWPPA-UHFFFAOYSA-N
XLogP1.43
TPSA94.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze acetic acid;bis(pyridine);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;ethane;pyridine
CID 91392032
acetyl bromide;pyridine
CID 87730061
ethane;bis(propan-2-one);pyridine;bis(pyrimidine)
CID 158052279
but-2-enedioic acid;bis(pyridine)
CID 173055227
copper;bis(propan-2-one);tetrakis(pyridine);dihexafluorophosphate
CID 139159655
acetyl acetate;ethane;pyridine
CID 143350505
2-methylprop-1-ene;pyridine
CID 160671535
azane;carbonic acid;2-methylpropane;pyridine
CID 174640229
acetonitrile;acetyl acetate;pyridine
CID 21290486
hexane;propan-2-one;pyridine
CID 66842615
alumanyl acetate;methane;pyridine
CID 174839207
CID 174943555
CID 174943555

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(pyridine);hydrate?
The IUPAC name of acetic acid;bis(pyridine);hydrate (CID 67804829) is acetic acid;bis(pyridine);hydrate.
What is the SMILES notation for acetic acid;bis(pyridine);hydrate?
The canonical SMILES for acetic acid;bis(pyridine);hydrate is CC(=O)O.O.c1ccncc1.c1ccncc1.
What is the InChIKey of acetic acid;bis(pyridine);hydrate?
The InChIKey is RTESJVKZYIWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.C2H4O2.H2O/c2*1-2-4-6-5-3-1;1-2(3)4;/h2*1-5H;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;bis(pyridine);hydrate?
acetic acid;bis(pyridine);hydrate has a molecular weight of 236.27 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(pyridine);hydrate is sourced from PubChem (CID 67804829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).