[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

C17H12BrNO5 — CID 4644821

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO5/c18-14-6-4-13(5-7-14)16(20)11-24-17(21)10-3-12-1-8-15(9-2-12)19(22)23/h1-10H,11H2
InChIKeyTXPGYBVUVKCDJY-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.80
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 4644821) has the molecular formula C17H12BrNO5 and a molecular weight of 390.19 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID4644821
Molecular FormulaC17H12BrNO5
Molecular Weight390.19 g/mol
Exact Mass388.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO5/c18-14-6-4-13(5-7-14)16(20)11-24-17(21)10-3-12-1-8-15(9-2-12)19(22)23/h1-10H,11H2
InChIKeyTXPGYBVUVKCDJY-UHFFFAOYSA-N
XLogP3.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852555
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (CID 4644821) is [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is O=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is TXPGYBVUVKCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5/c18-14-6-4-13(5-7-14)16(20)11-24-17(21)10-3-12-1-8-15(9-2-12)19(22)23/h1-10H,11H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 390.19 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4644821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).