(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile

C11H5Br2NS2 — CID 101163253

IUPAC(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C11H5Br2NS2/c12-10-3-1-8(15-10)5-7(6-14)9-2-4-11(13)16-9/h1-5H/b7-5+
InChIKeyMUIRRHQLAVOEIS-FNORWQNLSA-N
MW375.11 g/mol
LogP5.40
Rot. Bonds2

About (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile

(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile (PubChem CID 101163253) has the molecular formula C11H5Br2NS2 and a molecular weight of 375.11 g/mol. Its IUPAC name is (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile
PubChem CID101163253
Molecular FormulaC11H5Br2NS2
Molecular Weight375.11 g/mol
Exact Mass372.82
IUPAC Name(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C11H5Br2NS2/c12-10-3-1-8(15-10)5-7(6-14)9-2-4-11(13)16-9/h1-5H/b7-5+
InChIKeyMUIRRHQLAVOEIS-FNORWQNLSA-N
XLogP5.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.11
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile (CID 101163253) is (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile?
The InChIKey is MUIRRHQLAVOEIS-FNORWQNLSA-N. The full InChI is InChI=1S/C11H5Br2NS2/c12-10-3-1-8(15-10)5-7(6-14)9-2-4-11(13)16-9/h1-5H/b7-5+.
What are the key properties of (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile?
(E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile has a molecular weight of 375.11 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(5-bromothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 101163253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).