3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol

C9H8Br2O2 — CID 143034227

IUPAC3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol
SMILESC/C=C\c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C9H8Br2O2/c1-2-3-5-4-6(12)9(13)8(11)7(5)10/h2-4,12-13H,1H3/b3-2-
InChIKeyUMXBOXLSOOTLRW-IHWYPQMZSA-N
MW307.97 g/mol
LogP3.66
Rot. Bonds1

About 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol

3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol (PubChem CID 143034227) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol
PubChem CID143034227
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol
SMILESC/C=C\c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C9H8Br2O2/c1-2-3-5-4-6(12)9(13)8(11)7(5)10/h2-4,12-13H,1H3/b3-2-
InChIKeyUMXBOXLSOOTLRW-IHWYPQMZSA-N
XLogP3.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol (CID 143034227) is 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol is C/C=C\c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol?
The InChIKey is UMXBOXLSOOTLRW-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H8Br2O2/c1-2-3-5-4-6(12)9(13)8(11)7(5)10/h2-4,12-13H,1H3/b3-2-.
What are the key properties of 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol?
3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol has a molecular weight of 307.97 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 143034227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).