(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile

C14H5F5N2O — CID 71508881

IUPAC(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H5F5N2O/c15-9-7(10(16)12(18)13(19)11(9)17)4-6(5-20)14(22)8-2-1-3-21-8/h1-4,21H/b6-4+
InChIKeyBLRDZBUKNUZAPW-GQCTYLIASA-N
MW312.20 g/mol
LogP3.50
Rot. Bonds3

About (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile

(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile (PubChem CID 71508881) has the molecular formula C14H5F5N2O and a molecular weight of 312.20 g/mol. Its IUPAC name is (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
PubChem CID71508881
Molecular FormulaC14H5F5N2O
Molecular Weight312.20 g/mol
Exact Mass312.03
IUPAC Name(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H5F5N2O/c15-9-7(10(16)12(18)13(19)11(9)17)4-6(5-20)14(22)8-2-1-3-21-8/h1-4,21H/b6-4+
InChIKeyBLRDZBUKNUZAPW-GQCTYLIASA-N
XLogP3.50
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile (CID 71508881) is (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile is N#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccc[nH]1.
What is the InChIKey of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
The InChIKey is BLRDZBUKNUZAPW-GQCTYLIASA-N. The full InChI is InChI=1S/C14H5F5N2O/c15-9-7(10(16)12(18)13(19)11(9)17)4-6(5-20)14(22)8-2-1-3-21-8/h1-4,21H/b6-4+.
What are the key properties of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile?
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile has a molecular weight of 312.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 71508881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).