3-(4-fluorophenyl)-2-nitroprop-2-enenitrile

C9H5FN2O2 — CID 71333083

IUPAC3-(4-fluorophenyl)-2-nitroprop-2-enenitrile
SMILESN#CC(=Cc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H5FN2O2/c10-8-3-1-7(2-4-8)5-9(6-11)12(13)14/h1-5H
InChIKeyMQCDPHRNVDOFKJ-UHFFFAOYSA-N
MW192.15 g/mol
LogP1.97
Rot. Bonds2

About 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile

3-(4-fluorophenyl)-2-nitroprop-2-enenitrile (PubChem CID 71333083) has the molecular formula C9H5FN2O2 and a molecular weight of 192.15 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-nitroprop-2-enenitrile
PubChem CID71333083
Molecular FormulaC9H5FN2O2
Molecular Weight192.15 g/mol
Exact Mass192.03
IUPAC Name3-(4-fluorophenyl)-2-nitroprop-2-enenitrile
SMILESN#CC(=Cc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H5FN2O2/c10-8-3-1-7(2-4-8)5-9(6-11)12(13)14/h1-5H
InChIKeyMQCDPHRNVDOFKJ-UHFFFAOYSA-N
XLogP1.97
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-methylprop-2-enenitrile
CID 4610546
(Z)-2-fluoro-3-(4-fluorophenyl)prop-2-enenitrile
CID 56969228
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile
CID 50925242
1-[(Z)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
CID 102582957
1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
CID 71712850
2-nitro-3-phenylsulfanylprop-2-enenitrile
CID 70514064
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
ethane-1,2-diol;4-fluorobenzaldehyde
CID 175223595

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile (CID 71333083) is 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile is N#CC(=Cc1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile?
The InChIKey is MQCDPHRNVDOFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O2/c10-8-3-1-7(2-4-8)5-9(6-11)12(13)14/h1-5H.
What are the key properties of 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile?
3-(4-fluorophenyl)-2-nitroprop-2-enenitrile has a molecular weight of 192.15 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-nitroprop-2-enenitrile is sourced from PubChem (CID 71333083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).