methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C13H15BrO4 — CID 83197947

IUPACmethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15BrO4/c1-16-13(15)10(14)7-9-3-4-11-12(8-9)18-6-2-5-17-11/h3-4,8,10H,2,5-7H2,1H3
InChIKeyWKNNJSRRHMLWSF-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 83197947) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID83197947
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namemethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15BrO4/c1-16-13(15)10(14)7-9-3-4-11-12(8-9)18-6-2-5-17-11/h3-4,8,10H,2,5-7H2,1H3
InChIKeyWKNNJSRRHMLWSF-UHFFFAOYSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide
CID 66726027

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 83197947) is methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is COC(=O)C(Br)Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is WKNNJSRRHMLWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-16-13(15)10(14)7-9-3-4-11-12(8-9)18-6-2-5-17-11/h3-4,8,10H,2,5-7H2,1H3.
What are the key properties of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 315.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 83197947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).