4-fluoro-2-methoxybenzene-1,3-dicarbonitrile

C9H5FN2O — CID 118901962

IUPAC4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(C#N)ccc(F)c1C#N
InChIInChI=1S/C9H5FN2O/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-3H,1H3
InChIKeyMVUUYBRYWBGMOB-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.58
Rot. Bonds1

About 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile

4-fluoro-2-methoxybenzene-1,3-dicarbonitrile (PubChem CID 118901962) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
PubChem CID118901962
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(C#N)ccc(F)c1C#N
InChIInChI=1S/C9H5FN2O/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-3H,1H3
InChIKeyMVUUYBRYWBGMOB-UHFFFAOYSA-N
XLogP1.58
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-3-methoxybenzonitrile
CID 3862763
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
3-fluoro-6-iodo-2-methoxybenzonitrile
CID 168780938
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
2,4-dimethoxy-3-methylsulfanylbenzonitrile
CID 117298729
3,4-diamino-2-methoxybenzonitrile
CID 67059560
3-chloro-2-methoxybenzonitrile
CID 82652815
3-fluoro-4-isothiocyanato-2-methoxybenzonitrile
CID 88857025
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile (CID 118901962) is 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile is COc1c(C#N)ccc(F)c1C#N.
What is the InChIKey of 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile?
The InChIKey is MVUUYBRYWBGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-3H,1H3.
What are the key properties of 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile?
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile has a molecular weight of 176.15 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 118901962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).