3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile

C9H8BrNO3 — CID 117398262

IUPAC3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)c(O)c(Br)c1OC
InChIInChI=1S/C9H8BrNO3/c1-13-6-3-5(4-11)8(12)7(10)9(6)14-2/h3,12H,1-2H3
InChIKeyLWAZJKLDJIYAPI-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.04
Rot. Bonds2

About 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile

3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile (PubChem CID 117398262) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
PubChem CID117398262
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)c(O)c(Br)c1OC
InChIInChI=1S/C9H8BrNO3/c1-13-6-3-5(4-11)8(12)7(10)9(6)14-2/h3,12H,1-2H3
InChIKeyLWAZJKLDJIYAPI-UHFFFAOYSA-N
XLogP2.04
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,5-tetramethoxybenzonitrile
CID 71368082
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile?
The IUPAC name of 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile (CID 117398262) is 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile?
The canonical SMILES for 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile is COc1cc(C#N)c(O)c(Br)c1OC.
What is the InChIKey of 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile?
The InChIKey is LWAZJKLDJIYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-13-6-3-5(4-11)8(12)7(10)9(6)14-2/h3,12H,1-2H3.
What are the key properties of 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile?
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile has a molecular weight of 258.07 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 117398262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).