3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile

C14H8BrNO3 — CID 167329048

IUPAC3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H8BrNO3/c15-11-4-8(6-16)3-10(14(11)17)9-1-2-12-13(5-9)19-7-18-12/h1-5,17H,7H2
InChIKeyLVUYYUKSCKGMHV-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.42
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile

3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile (PubChem CID 167329048) has the molecular formula C14H8BrNO3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
PubChem CID167329048
Molecular FormulaC14H8BrNO3
Molecular Weight318.13 g/mol
Exact Mass316.97
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H8BrNO3/c15-11-4-8(6-16)3-10(14(11)17)9-1-2-12-13(5-9)19-7-18-12/h1-5,17H,7H2
InChIKeyLVUYYUKSCKGMHV-UHFFFAOYSA-N
XLogP3.42
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
CID 167329125
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
CID 167329011
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile (CID 167329048) is 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile?
The InChIKey is LVUYYUKSCKGMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3/c15-11-4-8(6-16)3-10(14(11)17)9-1-2-12-13(5-9)19-7-18-12/h1-5,17H,7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile?
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile has a molecular weight of 318.13 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile is sourced from PubChem (CID 167329048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).