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

C13H9BrN2S — CID 113365255

IUPAC(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ccccc1Br)c1cccs1
InChIInChI=1S/C13H9BrN2S/c14-11-5-2-1-4-9(11)13(16)10(8-15)12-6-3-7-17-12/h1-7H,16H2/b13-10-
InChIKeyWGRCVTYIMCYWCW-RAXLEYEMSA-N
MW305.20 g/mol
LogP3.86
Rot. Bonds2

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

(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 113365255) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID113365255
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ccccc1Br)c1cccs1
InChIInChI=1S/C13H9BrN2S/c14-11-5-2-1-4-9(11)13(16)10(8-15)12-6-3-7-17-12/h1-7H,16H2/b13-10-
InChIKeyWGRCVTYIMCYWCW-RAXLEYEMSA-N
XLogP3.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile
CID 135038265
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
CID 67857554
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
CID 76945332
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
2-bromobenzoyl cyanide
CID 12969202
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
N'-hydroxythiophene-2-carboximidamide;thiophene-2-carbonitrile
CID 172953513
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 113365255) is (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C(/N)c1ccccc1Br)c1cccs1.
What is the InChIKey of (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is WGRCVTYIMCYWCW-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-11-5-2-1-4-9(11)13(16)10(8-15)12-6-3-7-17-12/h1-7H,16H2/b13-10-.
What are the key properties of (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 305.20 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 113365255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).