(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile

C13H7BrClNO — CID 106854876

IUPAC(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccoc1Br)c1ccccc1
InChIInChI=1S/C13H7BrClNO/c14-13-10(6-7-17-13)12(15)11(8-16)9-4-2-1-3-5-9/h1-7H/b12-11-
InChIKeyNPZUGCCIHCQKBS-QXMHVHEDSA-N
MW308.56 g/mol
LogP4.67
Rot. Bonds2

About (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile

(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile (PubChem CID 106854876) has the molecular formula C13H7BrClNO and a molecular weight of 308.56 g/mol. Its IUPAC name is (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile
PubChem CID106854876
Molecular FormulaC13H7BrClNO
Molecular Weight308.56 g/mol
Exact Mass306.94
IUPAC Name(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccoc1Br)c1ccccc1
InChIInChI=1S/C13H7BrClNO/c14-13-10(6-7-17-13)12(15)11(8-16)9-4-2-1-3-5-9/h1-7H/b12-11-
InChIKeyNPZUGCCIHCQKBS-QXMHVHEDSA-N
XLogP4.67
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile (CID 106854876) is (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile is N#C/C(=C(/Cl)c1ccoc1Br)c1ccccc1.
What is the InChIKey of (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile?
The InChIKey is NPZUGCCIHCQKBS-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H7BrClNO/c14-13-10(6-7-17-13)12(15)11(8-16)9-4-2-1-3-5-9/h1-7H/b12-11-.
What are the key properties of (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile?
(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile has a molecular weight of 308.56 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile is sourced from PubChem (CID 106854876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).