5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C12H14BrNO3 — CID 56800587

IUPAC5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCNC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrNO3/c1-2-3-14-12(15)8-6-9(13)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyMKGSFIUZWDJNQO-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.36
Rot. Bonds3

About 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 56800587) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID56800587
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCNC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrNO3/c1-2-3-14-12(15)8-6-9(13)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyMKGSFIUZWDJNQO-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 52815228
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119386112
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 56800587) is 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCNC(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is MKGSFIUZWDJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-3-14-12(15)8-6-9(13)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 300.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 56800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).