2-fluoro-3,6-diformylbenzonitrile

C9H4FNO2 — CID 171011652

IUPAC2-fluoro-3,6-diformylbenzonitrile
SMILESN#Cc1c(C=O)ccc(C=O)c1F
InChIInChI=1S/C9H4FNO2/c10-9-7(5-13)2-1-6(4-12)8(9)3-11/h1-2,4-5H
InChIKeyTUGANDXCVXEHFY-UHFFFAOYSA-N
MW177.13 g/mol
LogP1.32
Rot. Bonds2

About 2-fluoro-3,6-diformylbenzonitrile

2-fluoro-3,6-diformylbenzonitrile (PubChem CID 171011652) has the molecular formula C9H4FNO2 and a molecular weight of 177.13 g/mol. Its IUPAC name is 2-fluoro-3,6-diformylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3,6-diformylbenzonitrile
PubChem CID171011652
Molecular FormulaC9H4FNO2
Molecular Weight177.13 g/mol
Exact Mass177.02
IUPAC Name2-fluoro-3,6-diformylbenzonitrile
SMILESN#Cc1c(C=O)ccc(C=O)c1F
InChIInChI=1S/C9H4FNO2/c10-9-7(5-13)2-1-6(4-12)8(9)3-11/h1-2,4-5H
InChIKeyTUGANDXCVXEHFY-UHFFFAOYSA-N
XLogP1.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
CID 131291335
3-fluoro-4-formyl-2-trimethylsilylbenzonitrile
CID 10878717
(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
CID 171017725
2-acetyl-6-fluoro-3-formylbenzonitrile
CID 171017089
2-fluoro-3-iodoterephthalaldehyde
CID 171013369
3-bromo-2,4-difluorobenzaldehyde
CID 74891957
2,3,5,6-tetrafluoro-4-formylbenzonitrile
CID 131607107
2-chloro-3-fluoroterephthalaldehyde
CID 87294341
formyl fluoride;2,3,6-trifluorobenzonitrile
CID 174393196
2-(2-cyano-3-fluoro-6-formylphenyl)-2-hydroxyacetic acid
CID 171017192
CID 163739827
CID 163739827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,6-diformylbenzonitrile?
The IUPAC name of 2-fluoro-3,6-diformylbenzonitrile (CID 171011652) is 2-fluoro-3,6-diformylbenzonitrile.
What is the SMILES notation for 2-fluoro-3,6-diformylbenzonitrile?
The canonical SMILES for 2-fluoro-3,6-diformylbenzonitrile is N#Cc1c(C=O)ccc(C=O)c1F.
What is the InChIKey of 2-fluoro-3,6-diformylbenzonitrile?
The InChIKey is TUGANDXCVXEHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNO2/c10-9-7(5-13)2-1-6(4-12)8(9)3-11/h1-2,4-5H.
What are the key properties of 2-fluoro-3,6-diformylbenzonitrile?
2-fluoro-3,6-diformylbenzonitrile has a molecular weight of 177.13 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,6-diformylbenzonitrile is sourced from PubChem (CID 171011652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).