2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid

C14H17BrO5 — CID 62399239

IUPAC2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H17BrO5/c1-2-9(14(17)18)12(16)8-6-10(15)13-11(7-8)19-4-3-5-20-13/h6-7,9,12,16H,2-5H2,1H3,(H,17,18)
InChIKeyBNQDZHYLAPZLON-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.75
Rot. Bonds4

About 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid

2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid (PubChem CID 62399239) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
PubChem CID62399239
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H17BrO5/c1-2-9(14(17)18)12(16)8-6-10(15)13-11(7-8)19-4-3-5-20-13/h6-7,9,12,16H,2-5H2,1H3,(H,17,18)
InChIKeyBNQDZHYLAPZLON-UHFFFAOYSA-N
XLogP2.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid (CID 62399239) is 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid?
The InChIKey is BNQDZHYLAPZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-2-9(14(17)18)12(16)8-6-10(15)13-11(7-8)19-4-3-5-20-13/h6-7,9,12,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid?
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).