3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile

C19H12FN3O2 — CID 3941777

IUPAC3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12FN3O2/c20-18-8-1-2-9-19(18)22-10-4-7-16(22)12-15(13-21)14-5-3-6-17(11-14)23(24)25/h1-12H
InChIKeyKVEAQJBMYFINCP-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.59
Rot. Bonds4

About 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3941777) has the molecular formula C19H12FN3O2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3941777
Molecular FormulaC19H12FN3O2
Molecular Weight333.32 g/mol
Exact Mass333.09
IUPAC Name3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12FN3O2/c20-18-8-1-2-9-19(18)22-10-4-7-16(22)12-15(13-21)14-5-3-6-17(11-14)23(24)25/h1-12H
InChIKeyKVEAQJBMYFINCP-UHFFFAOYSA-N
XLogP4.59
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4693308
2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202721
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 3941777) is 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cccn1-c1ccccc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is KVEAQJBMYFINCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2/c20-18-8-1-2-9-19(18)22-10-4-7-16(22)12-15(13-21)14-5-3-6-17(11-14)23(24)25/h1-12H.
What are the key properties of 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 333.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3941777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).