(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

C15H11FN2O — CID 7091064

IUPAC(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCn1cccc1C(=O)/C(C#N)=C/c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O/c1-18-8-2-3-14(18)15(19)12(10-17)9-11-4-6-13(16)7-5-11/h2-9H,1H3/b12-9+
InChIKeyGIAOCOBIKJPZJQ-FMIVXFBMSA-N
MW254.26 g/mol
LogP2.95
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (PubChem CID 7091064) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
PubChem CID7091064
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCn1cccc1C(=O)/C(C#N)=C/c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O/c1-18-8-2-3-14(18)15(19)12(10-17)9-11-4-6-13(16)7-5-11/h2-9H,1H3/b12-9+
InChIKeyGIAOCOBIKJPZJQ-FMIVXFBMSA-N
XLogP2.95
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (CID 7091064) is (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is Cn1cccc1C(=O)/C(C#N)=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The InChIKey is GIAOCOBIKJPZJQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H11FN2O/c1-18-8-2-3-14(18)15(19)12(10-17)9-11-4-6-13(16)7-5-11/h2-9H,1H3/b12-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
(E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile has a molecular weight of 254.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 7091064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).