4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide

C13H16BrNO2 — CID 115631363

IUPAC4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-4-5-9(2)15-13(16)11-7-6-10(14)8-12(11)17-3/h4,6-9H,1,5H2,2-3H3,(H,15,16)
InChIKeyZIDZMXDWLYTHFI-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.15
Rot. Bonds5

About 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide

4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide (PubChem CID 115631363) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
PubChem CID115631363
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-4-5-9(2)15-13(16)11-7-6-10(14)8-12(11)17-3/h4,6-9H,1,5H2,2-3H3,(H,15,16)
InChIKeyZIDZMXDWLYTHFI-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
4-bromo-N-(1-cyclopropylpropan-2-yl)-2-methoxybenzamide
CID 78956600
4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631325
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120
2-hydroxy-4-methoxy-N-pent-4-en-2-ylbenzamide
CID 113237673
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
4-bromo-2-methoxy-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide
CID 78988208
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622
4-bromo-2-methoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906384
2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 113295975

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide?
The IUPAC name of 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide (CID 115631363) is 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide is C=CCC(C)NC(=O)c1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide?
The InChIKey is ZIDZMXDWLYTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-5-9(2)15-13(16)11-7-6-10(14)8-12(11)17-3/h4,6-9H,1,5H2,2-3H3,(H,15,16).
What are the key properties of 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide?
4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide has a molecular weight of 298.18 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide is sourced from PubChem (CID 115631363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).