(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile

C16H7F5N2O2 — CID 50925242

IUPAC(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H7F5N2O2/c17-12-11(13(18)15(20)16(21)14(12)19)6-9(7-22)5-8-1-3-10(4-2-8)23(24)25/h1-5H,6H2/b9-5-
InChIKeyGEYHBKXTIRIAIN-UITAMQMPSA-N
MW354.23 g/mol
LogP4.44
Rot. Bonds4

About (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile

(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile (PubChem CID 50925242) has the molecular formula C16H7F5N2O2 and a molecular weight of 354.23 g/mol. Its IUPAC name is (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile
PubChem CID50925242
Molecular FormulaC16H7F5N2O2
Molecular Weight354.23 g/mol
Exact Mass354.04
IUPAC Name(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H7F5N2O2/c17-12-11(13(18)15(20)16(21)14(12)19)6-9(7-22)5-8-1-3-10(4-2-8)23(24)25/h1-5H,6H2/b9-5-
InChIKeyGEYHBKXTIRIAIN-UITAMQMPSA-N
XLogP4.44
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 132601605
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577
1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile (CID 50925242) is (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile?
The InChIKey is GEYHBKXTIRIAIN-UITAMQMPSA-N. The full InChI is InChI=1S/C16H7F5N2O2/c17-12-11(13(18)15(20)16(21)14(12)19)6-9(7-22)5-8-1-3-10(4-2-8)23(24)25/h1-5H,6H2/b9-5-.
What are the key properties of (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile?
(Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile has a molecular weight of 354.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitrophenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 50925242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).