4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile

C30H24Br2N2O3 — CID 167616676

IUPAC4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(O)c1cccc(Br)c1.COc1cc(C#N)ccc1Cc1cccc(Br)c1
InChIInChI=1S/C15H12BrNO2.C15H12BrNO/c1-19-14-7-10(9-17)5-6-13(14)15(18)11-3-2-4-12(16)8-11;1-18-15-9-12(10-17)5-6-13(15)7-11-3-2-4-14(16)8-11/h2-8,15,18H,1H3;2-6,8-9H,7H2,1H3
InChIKeyLVORKVWPLJIQIB-UHFFFAOYSA-N
MW620.34 g/mol
LogP7.33
Rot. Bonds6

About 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile

4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile (PubChem CID 167616676) has the molecular formula C30H24Br2N2O3 and a molecular weight of 620.34 g/mol. Its IUPAC name is 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile
PubChem CID167616676
Molecular FormulaC30H24Br2N2O3
Molecular Weight620.34 g/mol
Exact Mass618.02
IUPAC Name4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(O)c1cccc(Br)c1.COc1cc(C#N)ccc1Cc1cccc(Br)c1
InChIInChI=1S/C15H12BrNO2.C15H12BrNO/c1-19-14-7-10(9-17)5-6-13(14)15(18)11-3-2-4-12(16)8-11;1-18-15-9-12(10-17)5-6-13(15)7-11-3-2-4-14(16)8-11/h2-8,15,18H,1H3;2-6,8-9H,7H2,1H3
InChIKeyLVORKVWPLJIQIB-UHFFFAOYSA-N
XLogP7.33
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.34
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
CID 58046334
1-(4-bromo-2-methoxyphenyl)-2-(3-bromophenyl)ethanol
CID 115370074
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
(4-bromo-2-methoxyphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 115824010
(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
CID 115369701
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 115369706
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
(5-bromo-2-ethoxyphenyl)-(3-bromophenyl)methanol
CID 61082247
(4-bromo-2-methoxyphenyl)-(2,5-dibromophenyl)methanol
CID 115369715
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
(4-bromo-2-methoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 115791553

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile (CID 167616676) is 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C(O)c1cccc(Br)c1.COc1cc(C#N)ccc1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile?
The InChIKey is LVORKVWPLJIQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2.C15H12BrNO/c1-19-14-7-10(9-17)5-6-13(14)15(18)11-3-2-4-12(16)8-11;1-18-15-9-12(10-17)5-6-13(15)7-11-3-2-4-14(16)8-11/h2-8,15,18H,1H3;2-6,8-9H,7H2,1H3.
What are the key properties of 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile?
4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile has a molecular weight of 620.34 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)-hydroxymethyl]-3-methoxybenzonitrile;4-[(3-bromophenyl)methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 167616676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).