3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile

C9H8FNO2 — CID 131297257

IUPAC3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
SMILESCOc1cc(F)c(CO)c(C#N)c1
InChIInChI=1S/C9H8FNO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3
InChIKeyPMMCGQPKVFHPBM-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.20
Rot. Bonds2

About 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile

3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile (PubChem CID 131297257) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
PubChem CID131297257
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
SMILESCOc1cc(F)c(CO)c(C#N)c1
InChIInChI=1S/C9H8FNO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3
InChIKeyPMMCGQPKVFHPBM-UHFFFAOYSA-N
XLogP1.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-difluoro-4-methoxyphenyl)methanol
CID 3736239
2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
CID 131284997
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
CID 131532473
2-(bromomethyl)-3-chloro-5-methoxybenzonitrile
CID 171015694
5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
CID 151292243
1,3-difluoro-5-methoxy-2-propylbenzene
CID 89112657
(2,6-difluoro-4-methoxyphenyl)methanamine;hydrochloride
CID 162342560
2-(2-chloroethyl)-1,3-difluoro-5-methoxybenzene
CID 53403518
[2,3-bis(hydroxymethyl)-5-methoxyphenyl]methanol
CID 90759523
2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile
CID 131611253
5-fluoro-2-(hydroxymethyl)-3-iodobenzonitrile
CID 131346162

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile?
The IUPAC name of 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile (CID 131297257) is 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile is COc1cc(F)c(CO)c(C#N)c1.
What is the InChIKey of 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile?
The InChIKey is PMMCGQPKVFHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3.
What are the key properties of 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile?
3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile has a molecular weight of 181.17 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile is sourced from PubChem (CID 131297257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).