prop-2-enoic acid;pentahydrobromide

C3H9Br5O2 — CID 172798031

IUPACprop-2-enoic acid;pentahydrobromide
SMILESBr.Br.Br.Br.Br.C=CC(=O)O
InChIInChI=1S/C3H4O2.5BrH/c1-2-3(4)5;;;;;/h2H,1H2,(H,4,5);5*1H
InChIKeyQLZWPBFRBRGJEQ-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.15
Rot. Bonds1

About prop-2-enoic acid;pentahydrobromide

prop-2-enoic acid;pentahydrobromide (PubChem CID 172798031) has the molecular formula C3H9Br5O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is prop-2-enoic acid;pentahydrobromide.

Molecular Properties

Compound Nameprop-2-enoic acid;pentahydrobromide
PubChem CID172798031
Molecular FormulaC3H9Br5O2
Molecular Weight476.62 g/mol
Exact Mass471.65
IUPAC Nameprop-2-enoic acid;pentahydrobromide
SMILESBr.Br.Br.Br.Br.C=CC(=O)O
InChIInChI=1S/C3H4O2.5BrH/c1-2-3(4)5;;;;;/h2H,1H2,(H,4,5);5*1H
InChIKeyQLZWPBFRBRGJEQ-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;hydrochloride
CID 22354205
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
bis(prop-2-enoic acid);hydrochloride
CID 88811054
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611
methanol;prop-2-enoic acid
CID 159043362
calcium;prop-2-enoic acid;dichloride
CID 172857747
potassium;prop-2-enoic acid;hydroxide
CID 23712932

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;pentahydrobromide?
The IUPAC name of prop-2-enoic acid;pentahydrobromide (CID 172798031) is prop-2-enoic acid;pentahydrobromide.
What is the SMILES notation for prop-2-enoic acid;pentahydrobromide?
The canonical SMILES for prop-2-enoic acid;pentahydrobromide is Br.Br.Br.Br.Br.C=CC(=O)O.
What is the InChIKey of prop-2-enoic acid;pentahydrobromide?
The InChIKey is QLZWPBFRBRGJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.5BrH/c1-2-3(4)5;;;;;/h2H,1H2,(H,4,5);5*1H.
What are the key properties of prop-2-enoic acid;pentahydrobromide?
prop-2-enoic acid;pentahydrobromide has a molecular weight of 476.62 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;pentahydrobromide is sourced from PubChem (CID 172798031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).