4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide

C13H16BrNO3 — CID 103857022

IUPAC4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
SMILESC=CCCOCCNC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C13H16BrNO3/c1-2-3-7-18-8-6-15-13(17)11-5-4-10(14)9-12(11)16/h2,4-5,9,16H,1,3,6-8H2,(H,15,17)
InChIKeyMTVAOYOFGKTIPW-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.48
Rot. Bonds7

About 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide

4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide (PubChem CID 103857022) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
PubChem CID103857022
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
SMILESC=CCCOCCNC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C13H16BrNO3/c1-2-3-7-18-8-6-15-13(17)11-5-4-10(14)9-12(11)16/h2,4-5,9,16H,1,3,6-8H2,(H,15,17)
InChIKeyMTVAOYOFGKTIPW-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
2-amino-N-(2-but-3-enoxyethyl)-5-hydroxybenzamide
CID 114182874
N-(2-but-3-enoxyethyl)-2,6-dihydroxybenzamide
CID 103890690
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
4-bromo-2-hydroxy-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 83038903
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
4-amino-N-(2-but-3-enoxyethyl)-2-methoxybenzamide
CID 106391867

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide?
The IUPAC name of 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide (CID 103857022) is 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide.
What is the SMILES notation for 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide?
The canonical SMILES for 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide is C=CCCOCCNC(=O)c1ccc(Br)cc1O.
What is the InChIKey of 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide?
The InChIKey is MTVAOYOFGKTIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-3-7-18-8-6-15-13(17)11-5-4-10(14)9-12(11)16/h2,4-5,9,16H,1,3,6-8H2,(H,15,17).
What are the key properties of 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide?
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide has a molecular weight of 314.18 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide is sourced from PubChem (CID 103857022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).