(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile

C13H8BrFN2 — CID 11673706

IUPAC(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1cccc(F)c1
InChIInChI=1S/C13H8BrFN2/c14-11-6-13(17-8-11)5-10(7-16)9-2-1-3-12(15)4-9/h1-6,8,17H/b10-5+
InChIKeyLSUFOFDZYLAJKH-BJMVGYQFSA-N
MW291.12 g/mol
LogP3.98
Rot. Bonds2

About (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile

(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 11673706) has the molecular formula C13H8BrFN2 and a molecular weight of 291.12 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID11673706
Molecular FormulaC13H8BrFN2
Molecular Weight291.12 g/mol
Exact Mass289.99
IUPAC Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1cccc(F)c1
InChIInChI=1S/C13H8BrFN2/c14-11-6-13(17-8-11)5-10(7-16)9-2-1-3-12(15)4-9/h1-6,8,17H/b10-5+
InChIKeyLSUFOFDZYLAJKH-BJMVGYQFSA-N
XLogP3.98
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 11673706) is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)c[nH]1)c1cccc(F)c1.
What is the InChIKey of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is LSUFOFDZYLAJKH-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H8BrFN2/c14-11-6-13(17-8-11)5-10(7-16)9-2-1-3-12(15)4-9/h1-6,8,17H/b10-5+.
What are the key properties of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 291.12 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 11673706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).