2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile

C20H12FN3O3 — CID 1252261

IUPAC2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H12FN3O3/c21-17-3-1-2-15(11-17)16(12-22)10-14-4-7-19(8-5-14)27-20-9-6-18(13-23-20)24(25)26/h1-11,13H
InChIKeyWWJAWWOQLPXLSE-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.99
Rot. Bonds5

About 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile

2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile (PubChem CID 1252261) has the molecular formula C20H12FN3O3 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
PubChem CID1252261
Molecular FormulaC20H12FN3O3
Molecular Weight361.33 g/mol
Exact Mass361.09
IUPAC Name2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H12FN3O3/c21-17-3-1-2-15(11-17)16(12-22)10-14-4-7-19(8-5-14)27-20-9-6-18(13-23-20)24(25)26/h1-11,13H
InChIKeyWWJAWWOQLPXLSE-UHFFFAOYSA-N
XLogP4.99
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2800087
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126227833
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile (CID 1252261) is 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile?
The InChIKey is WWJAWWOQLPXLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O3/c21-17-3-1-2-15(11-17)16(12-22)10-14-4-7-19(8-5-14)27-20-9-6-18(13-23-20)24(25)26/h1-11,13H.
What are the key properties of 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile?
2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile has a molecular weight of 361.33 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 1252261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).