2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde

C12H11BrO3 — CID 170466660

IUPAC2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
SMILESCOc1cc(C#CCCBr)c(C=O)cc1O
InChIInChI=1S/C12H11BrO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h6-8,15H,3,5H2,1H3
InChIKeyQALDIQGWTUFXJY-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.35
Rot. Bonds3

About 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde

2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde (PubChem CID 170466660) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
PubChem CID170466660
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
SMILESCOc1cc(C#CCCBr)c(C=O)cc1O
InChIInChI=1S/C12H11BrO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h6-8,15H,3,5H2,1H3
InChIKeyQALDIQGWTUFXJY-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde (CID 170466660) is 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde is COc1cc(C#CCCBr)c(C=O)cc1O.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde?
The InChIKey is QALDIQGWTUFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h6-8,15H,3,5H2,1H3.
What are the key properties of 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde?
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde has a molecular weight of 283.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 170466660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).