(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile

C13H8BrNS — CID 24740283

IUPAC(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1ccsc1
InChIInChI=1S/C13H8BrNS/c14-13-3-1-10(2-4-13)7-12(8-15)11-5-6-16-9-11/h1-7,9H/b12-7+
InChIKeyCXOGHLKICVXUQH-KPKJPENVSA-N
MW290.19 g/mol
LogP4.57
Rot. Bonds2

About (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile

(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile (PubChem CID 24740283) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
PubChem CID24740283
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1ccsc1
InChIInChI=1S/C13H8BrNS/c14-13-3-1-10(2-4-13)7-12(8-15)11-5-6-16-9-11/h1-7,9H/b12-7+
InChIKeyCXOGHLKICVXUQH-KPKJPENVSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
CID 68504619
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126189799
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 70281149
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(Z)-3-(4-aminophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 18988732
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile (CID 24740283) is (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)c1ccsc1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile?
The InChIKey is CXOGHLKICVXUQH-KPKJPENVSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-13-3-1-10(2-4-13)7-12(8-15)11-5-6-16-9-11/h1-7,9H/b12-7+.
What are the key properties of (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile?
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile has a molecular weight of 290.19 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 24740283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).