acetic acid;hydrate;hydrobromide

C2H7BrO3 — CID 88815533

IUPACacetic acid;hydrate;hydrobromide
SMILESBr.CC(=O)O.O
InChIInChI=1S/C2H4O2.BrH.H2O/c1-2(3)4;;/h1H3,(H,3,4);1H;1H2
InChIKeyZYRUJQWWYBADQA-UHFFFAOYSA-N
MW158.98 g/mol
LogP-0.16
Rot. Bonds

About acetic acid;hydrate;hydrobromide

acetic acid;hydrate;hydrobromide (PubChem CID 88815533) has the molecular formula C2H7BrO3 and a molecular weight of 158.98 g/mol. Its IUPAC name is acetic acid;hydrate;hydrobromide.

Molecular Properties

Compound Nameacetic acid;hydrate;hydrobromide
PubChem CID88815533
Molecular FormulaC2H7BrO3
Molecular Weight158.98 g/mol
Exact Mass157.96
IUPAC Nameacetic acid;hydrate;hydrobromide
SMILESBr.CC(=O)O.O
InChIInChI=1S/C2H4O2.BrH.H2O/c1-2(3)4;;/h1H3,(H,3,4);1H;1H2
InChIKeyZYRUJQWWYBADQA-UHFFFAOYSA-N
XLogP-0.16
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.98
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 173007307
CID 173007307
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Frequently Asked Questions

What is the IUPAC name of acetic acid;hydrate;hydrobromide?
The IUPAC name of acetic acid;hydrate;hydrobromide (CID 88815533) is acetic acid;hydrate;hydrobromide.
What is the SMILES notation for acetic acid;hydrate;hydrobromide?
The canonical SMILES for acetic acid;hydrate;hydrobromide is Br.CC(=O)O.O.
What is the InChIKey of acetic acid;hydrate;hydrobromide?
The InChIKey is ZYRUJQWWYBADQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.BrH.H2O/c1-2(3)4;;/h1H3,(H,3,4);1H;1H2.
What are the key properties of acetic acid;hydrate;hydrobromide?
acetic acid;hydrate;hydrobromide has a molecular weight of 158.98 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hydrate;hydrobromide is sourced from PubChem (CID 88815533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).