(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile

C14H8BrNO2 — CID 13327668

IUPAC(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)o1)C(=O)c1ccccc1
InChIInChI=1S/C14H8BrNO2/c15-13-7-6-12(18-13)8-11(9-16)14(17)10-4-2-1-3-5-10/h1-8H/b11-8+
InChIKeyNCOSCYUAOSEEAO-DHZHZOJOSA-N
MW302.13 g/mol
LogP3.83
Rot. Bonds3

About (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile

(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile (PubChem CID 13327668) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
PubChem CID13327668
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)o1)C(=O)c1ccccc1
InChIInChI=1S/C14H8BrNO2/c15-13-7-6-12(18-13)8-11(9-16)14(17)10-4-2-1-3-5-10/h1-8H/b11-8+
InChIKeyNCOSCYUAOSEEAO-DHZHZOJOSA-N
XLogP3.83
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
CID 21381822
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183908
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
CID 4995240
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile (CID 13327668) is (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)o1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile?
The InChIKey is NCOSCYUAOSEEAO-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-13-7-6-12(18-13)8-11(9-16)14(17)10-4-2-1-3-5-10/h1-8H/b11-8+.
What are the key properties of (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile has a molecular weight of 302.13 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 13327668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).