1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile

C15H16BrNO3 — CID 79131559

IUPAC1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c3c(c2)OCCO3)CCCC1
InChIInChI=1S/C15H16BrNO3/c16-11-7-10(8-12-13(11)20-6-5-19-12)14(18)15(9-17)3-1-2-4-15/h7-8,14,18H,1-6H2
InChIKeyOOTBXNKSIAXHMJ-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.34
Rot. Bonds2

About 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile

1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile (PubChem CID 79131559) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
PubChem CID79131559
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c3c(c2)OCCO3)CCCC1
InChIInChI=1S/C15H16BrNO3/c16-11-7-10(8-12-13(11)20-6-5-19-12)14(18)15(9-17)3-1-2-4-15/h7-8,14,18H,1-6H2
InChIKeyOOTBXNKSIAXHMJ-UHFFFAOYSA-N
XLogP3.34
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 79126179
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile (CID 79131559) is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile is N#CC1(C(O)c2cc(Br)c3c(c2)OCCO3)CCCC1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The InChIKey is OOTBXNKSIAXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-11-7-10(8-12-13(11)20-6-5-19-12)14(18)15(9-17)3-1-2-4-15/h7-8,14,18H,1-6H2.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile?
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile has a molecular weight of 338.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).