2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde

C11H11BrO2 — CID 170497308

IUPAC2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C=CCCBr
InChIInChI=1S/C11H11BrO2/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-6,8,14H,2,7H2
InChIKeyNTGZKQODQCRIGP-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde

2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde (PubChem CID 170497308) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
PubChem CID170497308
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C=CCCBr
InChIInChI=1S/C11H11BrO2/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-6,8,14H,2,7H2
InChIKeyNTGZKQODQCRIGP-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobut-1-enyl)-6-hydroxybenzaldehyde
CID 170486809
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
2-(4-bromobut-1-enyl)benzenesulfonic acid
CID 170498536
2,6-dihydroxybenzaldehyde;formaldehyde
CID 158378810
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
2-(4-bromobut-1-enyl)benzenethiol
CID 170496899
2-fluoro-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481762
N-[[2-(4-bromobut-1-enyl)phenyl]methylidene]hydroxylamine
CID 170497535
2-hydroxy-6-[(1E,3E)-7-hydroxyundeca-1,3-dienyl]benzaldehyde
CID 171118921
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde
CID 71525112
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde?
The IUPAC name of 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde (CID 170497308) is 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde?
The canonical SMILES for 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1C=CCCBr.
What is the InChIKey of 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde?
The InChIKey is NTGZKQODQCRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-6,8,14H,2,7H2.
What are the key properties of 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde?
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde has a molecular weight of 255.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde is sourced from PubChem (CID 170497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).