2-(2,2-difluoroethoxy)-5-nitrobenzonitrile

C9H6F2N2O3 — CID 82003857

IUPAC2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C9H6F2N2O3/c10-9(11)5-16-8-2-1-7(13(14)15)3-6(8)4-12/h1-3,9H,5H2
InChIKeyHKNIKPNMOOUDTJ-UHFFFAOYSA-N
MW228.15 g/mol
LogP2.11
Rot. Bonds4

About 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile

2-(2,2-difluoroethoxy)-5-nitrobenzonitrile (PubChem CID 82003857) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
PubChem CID82003857
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C9H6F2N2O3/c10-9(11)5-16-8-2-1-7(13(14)15)3-6(8)4-12/h1-3,9H,5H2
InChIKeyHKNIKPNMOOUDTJ-UHFFFAOYSA-N
XLogP2.11
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-cyano-4-nitrophenolate
CID 15373227
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile (CID 82003857) is 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The InChIKey is HKNIKPNMOOUDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c10-9(11)5-16-8-2-1-7(13(14)15)3-6(8)4-12/h1-3,9H,5H2.
What are the key properties of 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile has a molecular weight of 228.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 82003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).