3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C21H16FN3O2 — CID 2951580

IUPAC3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3O2/c1-14-11-17(15(2)24(14)21-6-4-3-5-20(21)22)12-18(13-23)16-7-9-19(10-8-16)25(26)27/h3-12H,1-2H3
InChIKeyURDQXRRPZXWOFX-UHFFFAOYSA-N
MW361.38 g/mol
LogP5.21
Rot. Bonds4

About 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2951580) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2951580
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3O2/c1-14-11-17(15(2)24(14)21-6-4-3-5-20(21)22)12-18(13-23)16-7-9-19(10-8-16)25(26)27/h3-12H,1-2H3
InChIKeyURDQXRRPZXWOFX-UHFFFAOYSA-N
XLogP5.21
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
CID 124549347
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220818
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3959421

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 2951580) is 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is URDQXRRPZXWOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-14-11-17(15(2)24(14)21-6-4-3-5-20(21)22)12-18(13-23)16-7-9-19(10-8-16)25(26)27/h3-12H,1-2H3.
What are the key properties of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 361.38 g/mol, XLogP of 5.21, 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)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2951580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).