5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde

C11H8BrNO4 — CID 170466979

IUPAC5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
SMILESO=Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H8BrNO4/c12-4-2-1-3-8-5-9(7-14)11(15)10(6-8)13(16)17/h5-7,15H,2,4H2
InChIKeyLFGPNRXEBXBYQH-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.25
Rot. Bonds3

About 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde

5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde (PubChem CID 170466979) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
PubChem CID170466979
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
SMILESO=Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H8BrNO4/c12-4-2-1-3-8-5-9(7-14)11(15)10(6-8)13(16)17/h5-7,15H,2,4H2
InChIKeyLFGPNRXEBXBYQH-UHFFFAOYSA-N
XLogP2.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde (CID 170466979) is 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde is O=Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde?
The InChIKey is LFGPNRXEBXBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-4-2-1-3-8-5-9(7-14)11(15)10(6-8)13(16)17/h5-7,15H,2,4H2.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde?
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde has a molecular weight of 298.09 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde is sourced from PubChem (CID 170466979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).