5-(4-bromobut-1-ynyl)-2-hydroxybenzamide

C11H10BrNO2 — CID 170466528

IUPAC5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
SMILESNC(=O)c1cc(C#CCCBr)ccc1O
InChIInChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-10(14)9(7-8)11(13)15/h4-5,7,14H,2,6H2,(H2,13,15)
InChIKeyBIVALYJQDAEKAK-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.63
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide

5-(4-bromobut-1-ynyl)-2-hydroxybenzamide (PubChem CID 170466528) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
PubChem CID170466528
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
SMILESNC(=O)c1cc(C#CCCBr)ccc1O
InChIInChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-10(14)9(7-8)11(13)15/h4-5,7,14H,2,6H2,(H2,13,15)
InChIKeyBIVALYJQDAEKAK-UHFFFAOYSA-N
XLogP1.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
[3-(4-bromobut-1-ynyl)phenyl]thiourea
CID 170466430
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
CID 170467069
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide (CID 170466528) is 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide is NC(=O)c1cc(C#CCCBr)ccc1O.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide?
The InChIKey is BIVALYJQDAEKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-10(14)9(7-8)11(13)15/h4-5,7,14H,2,6H2,(H2,13,15).
What are the key properties of 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide?
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide has a molecular weight of 268.11 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-hydroxybenzamide is sourced from PubChem (CID 170466528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).