4-bromo-3-hydroxy-2-methoxybenzonitrile

C8H6BrNO2 — CID 117328110

IUPAC4-bromo-3-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(Br)c1O
InChIInChI=1S/C8H6BrNO2/c1-12-8-5(4-10)2-3-6(9)7(8)11/h2-3,11H,1H3
InChIKeyVWHOTABXSPYKQQ-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.03
Rot. Bonds1

About 4-bromo-3-hydroxy-2-methoxybenzonitrile

4-bromo-3-hydroxy-2-methoxybenzonitrile (PubChem CID 117328110) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-bromo-3-hydroxy-2-methoxybenzonitrile
PubChem CID117328110
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name4-bromo-3-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(Br)c1O
InChIInChI=1S/C8H6BrNO2/c1-12-8-5(4-10)2-3-6(9)7(8)11/h2-3,11H,1H3
InChIKeyVWHOTABXSPYKQQ-UHFFFAOYSA-N
XLogP2.03
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
3-(aminomethyl)-6-bromo-2-methoxyphenol
CID 117335662
3,4-diamino-2-methoxybenzonitrile
CID 67059560
3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile
CID 66986236

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 4-bromo-3-hydroxy-2-methoxybenzonitrile (CID 117328110) is 4-bromo-3-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 4-bromo-3-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 4-bromo-3-hydroxy-2-methoxybenzonitrile is COc1c(C#N)ccc(Br)c1O.
What is the InChIKey of 4-bromo-3-hydroxy-2-methoxybenzonitrile?
The InChIKey is VWHOTABXSPYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c1-12-8-5(4-10)2-3-6(9)7(8)11/h2-3,11H,1H3.
What are the key properties of 4-bromo-3-hydroxy-2-methoxybenzonitrile?
4-bromo-3-hydroxy-2-methoxybenzonitrile has a molecular weight of 228.04 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 117328110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).