3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal

C9H9BrO3 — CID 155057079

IUPAC3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal
SMILESO=CC(=O)C[C@@]1(O)C=C(Br)C=CC1
InChIInChI=1S/C9H9BrO3/c10-7-2-1-3-9(13,4-7)5-8(12)6-11/h1-2,4,6,13H,3,5H2/t9-/m0/s1
InChIKeyUVXXCUFMMVWGEA-VIFPVBQESA-N
MW245.07 g/mol
LogP1.11
Rot. Bonds3

About 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal

3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal (PubChem CID 155057079) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal.

Molecular Properties

Compound Name3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal
PubChem CID155057079
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal
SMILESO=CC(=O)C[C@@]1(O)C=C(Br)C=CC1
InChIInChI=1S/C9H9BrO3/c10-7-2-1-3-9(13,4-7)5-8(12)6-11/h1-2,4,6,13H,3,5H2/t9-/m0/s1
InChIKeyUVXXCUFMMVWGEA-VIFPVBQESA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal?
The IUPAC name of 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal (CID 155057079) is 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal.
What is the SMILES notation for 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal?
The canonical SMILES for 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal is O=CC(=O)C[C@@]1(O)C=C(Br)C=CC1.
What is the InChIKey of 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal?
The InChIKey is UVXXCUFMMVWGEA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9BrO3/c10-7-2-1-3-9(13,4-7)5-8(12)6-11/h1-2,4,6,13H,3,5H2/t9-/m0/s1.
What are the key properties of 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal?
3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal has a molecular weight of 245.07 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-bromo-1-hydroxycyclohexa-2,4-dien-1-yl]-2-oxopropanal is sourced from PubChem (CID 155057079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).