3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile

C9H8BrNO2 — CID 176569759

IUPAC3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(O)c1CBr
InChIInChI=1S/C9H8BrNO2/c1-13-8-3-2-6(5-11)9(12)7(8)4-10/h2-3,12H,4H2,1H3
InChIKeyLZBBAMFRHAHJTQ-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.17
Rot. Bonds2

About 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile

3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile (PubChem CID 176569759) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
PubChem CID176569759
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(O)c1CBr
InChIInChI=1S/C9H8BrNO2/c1-13-8-3-2-6(5-11)9(12)7(8)4-10/h2-3,12H,4H2,1H3
InChIKeyLZBBAMFRHAHJTQ-UHFFFAOYSA-N
XLogP2.17
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
CID 154659665
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
1-bromo-2,3-bis(bromomethyl)-4-methoxybenzene
CID 11740051
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile (CID 176569759) is 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c(O)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile?
The InChIKey is LZBBAMFRHAHJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-13-8-3-2-6(5-11)9(12)7(8)4-10/h2-3,12H,4H2,1H3.
What are the key properties of 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile?
3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile has a molecular weight of 242.07 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 176569759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).