(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile

C17H11BrN2 — CID 68582287

IUPAC(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1cccc2ccccc12
InChIInChI=1S/C17H11BrN2/c18-14-9-15(20-11-14)8-13(10-19)17-7-3-5-12-4-1-2-6-16(12)17/h1-9,11,20H/b13-8+
InChIKeyGKXWJRTXZMHXNE-MDWZMJQESA-N
MW323.19 g/mol
LogP4.99
Rot. Bonds2

About (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile

(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile (PubChem CID 68582287) has the molecular formula C17H11BrN2 and a molecular weight of 323.19 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile
PubChem CID68582287
Molecular FormulaC17H11BrN2
Molecular Weight323.19 g/mol
Exact Mass322.01
IUPAC Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1cccc2ccccc12
InChIInChI=1S/C17H11BrN2/c18-14-9-15(20-11-14)8-13(10-19)17-7-3-5-12-4-1-2-6-16(12)17/h1-9,11,20H/b13-8+
InChIKeyGKXWJRTXZMHXNE-MDWZMJQESA-N
XLogP4.99
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.99
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-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile (CID 68582287) is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile is N#C/C(=C\c1cc(Br)c[nH]1)c1cccc2ccccc12.
What is the InChIKey of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is GKXWJRTXZMHXNE-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11BrN2/c18-14-9-15(20-11-14)8-13(10-19)17-7-3-5-12-4-1-2-6-16(12)17/h1-9,11,20H/b13-8+.
What are the key properties of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile?
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 323.19 g/mol, XLogP of 4.99, 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-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 68582287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).