4-fluoro-5-formyl-2-methylbenzonitrile

C9H6FNO — CID 59370534

IUPAC4-fluoro-5-formyl-2-methylbenzonitrile
SMILESCc1cc(F)c(C=O)cc1C#N
InChIInChI=1S/C9H6FNO/c1-6-2-9(10)8(5-12)3-7(6)4-11/h2-3,5H,1H3
InChIKeyBMCNURSLIXJANH-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.82
Rot. Bonds1

About 4-fluoro-5-formyl-2-methylbenzonitrile

4-fluoro-5-formyl-2-methylbenzonitrile (PubChem CID 59370534) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 4-fluoro-5-formyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-5-formyl-2-methylbenzonitrile
PubChem CID59370534
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name4-fluoro-5-formyl-2-methylbenzonitrile
SMILESCc1cc(F)c(C=O)cc1C#N
InChIInChI=1S/C9H6FNO/c1-6-2-9(10)8(5-12)3-7(6)4-11/h2-3,5H,1H3
InChIKeyBMCNURSLIXJANH-UHFFFAOYSA-N
XLogP1.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-formyl-3-methylbenzonitrile
CID 139533736
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
CID 160964271
CID 123988407
CID 123988407
2,3-diformyl-5-methylbenzonitrile
CID 170996170
2-fluoro-4-formyl-5-hydroxybenzonitrile
CID 130063154
2,5-diformylbenzene-1,4-dicarbonitrile;bis(4-(dimethylamino)benzaldehyde);2,5-dimethylbenzene-1,4-dicarbonitrile
CID 158391600
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
CID 131300396
4-cyano-5-fluoro-2-formylbenzamide
CID 171015999
4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
CID 22959838
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-formyl-2-methylbenzonitrile?
The IUPAC name of 4-fluoro-5-formyl-2-methylbenzonitrile (CID 59370534) is 4-fluoro-5-formyl-2-methylbenzonitrile.
What is the SMILES notation for 4-fluoro-5-formyl-2-methylbenzonitrile?
The canonical SMILES for 4-fluoro-5-formyl-2-methylbenzonitrile is Cc1cc(F)c(C=O)cc1C#N.
What is the InChIKey of 4-fluoro-5-formyl-2-methylbenzonitrile?
The InChIKey is BMCNURSLIXJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c1-6-2-9(10)8(5-12)3-7(6)4-11/h2-3,5H,1H3.
What are the key properties of 4-fluoro-5-formyl-2-methylbenzonitrile?
4-fluoro-5-formyl-2-methylbenzonitrile has a molecular weight of 163.15 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-formyl-2-methylbenzonitrile is sourced from PubChem (CID 59370534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).