[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone

C19H12BrNO4 — CID 146306094

IUPAC[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(/C=C/c2ccc(Br)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H12BrNO4/c20-18-11-9-15(25-18)8-6-13-7-10-17(21(23)24)16(12-13)19(22)14-4-2-1-3-5-14/h1-12H/b8-6+
InChIKeyVDXGSBORYWFGMD-SOFGYWHQSA-N
MW398.21 g/mol
LogP5.35
Rot. Bonds5

About [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone

[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone (PubChem CID 146306094) has the molecular formula C19H12BrNO4 and a molecular weight of 398.21 g/mol. Its IUPAC name is [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone
PubChem CID146306094
Molecular FormulaC19H12BrNO4
Molecular Weight398.21 g/mol
Exact Mass396.99
IUPAC Name[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(/C=C/c2ccc(Br)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H12BrNO4/c20-18-11-9-15(25-18)8-6-13-7-10-17(21(23)24)16(12-13)19(22)14-4-2-1-3-5-14/h1-12H/b8-6+
InChIKeyVDXGSBORYWFGMD-SOFGYWHQSA-N
XLogP5.35
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.21
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-5-[2-(5-phenylfuran-2-yl)ethenyl]phenyl]-phenylmethanone
CID 146306172
[5-(cyclopentylidenemethyl)-2-nitrophenyl]-phenylmethanone
CID 146306159
[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone
CID 146306175
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde
CID 173269336
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone?
The IUPAC name of [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone (CID 146306094) is [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone?
The canonical SMILES for [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(/C=C/c2ccc(Br)o2)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone?
The InChIKey is VDXGSBORYWFGMD-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H12BrNO4/c20-18-11-9-15(25-18)8-6-13-7-10-17(21(23)24)16(12-13)19(22)14-4-2-1-3-5-14/h1-12H/b8-6+.
What are the key properties of [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone?
[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone has a molecular weight of 398.21 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 146306094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).