4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile

C18H9BrN2S — CID 123380053

IUPAC4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H9BrN2S/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H
InChIKeyXSCSPPWGNUQROQ-UHFFFAOYSA-N
MW365.26 g/mol
LogP6.27
Rot. Bonds2

About 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile

4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile (PubChem CID 123380053) has the molecular formula C18H9BrN2S and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile
PubChem CID123380053
Molecular FormulaC18H9BrN2S
Molecular Weight365.26 g/mol
Exact Mass363.97
IUPAC Name4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H9BrN2S/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H
InChIKeyXSCSPPWGNUQROQ-UHFFFAOYSA-N
XLogP6.27
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 89479794
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707810
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-isocyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707812
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
CID 59711145
CID 59711145
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
CID 22894511
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile (CID 123380053) is 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile?
The InChIKey is XSCSPPWGNUQROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN2S/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H.
What are the key properties of 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile?
4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile has a molecular weight of 365.26 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 123380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).