[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C16H12BrN3O7 — CID 5111072

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12BrN3O7/c17-13-7-5-12(27-13)6-8-15(22)26-9-14(21)18-19-16(23)10-1-3-11(4-2-10)20(24)25/h1-8H,9H2,(H,18,21)(H,19,23)
InChIKeyZWCOCUAJJJMQAF-UHFFFAOYSA-N
MW438.19 g/mol
LogP1.97
Rot. Bonds6

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 5111072) has the molecular formula C16H12BrN3O7 and a molecular weight of 438.19 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID5111072
Molecular FormulaC16H12BrN3O7
Molecular Weight438.19 g/mol
Exact Mass436.99
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12BrN3O7/c17-13-7-5-12(27-13)6-8-15(22)26-9-14(21)18-19-16(23)10-1-3-11(4-2-10)20(24)25/h1-8H,9H2,(H,18,21)(H,19,23)
InChIKeyZWCOCUAJJJMQAF-UHFFFAOYSA-N
XLogP1.97
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6212241
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42973859
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 5111072) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Br)o1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is ZWCOCUAJJJMQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O7/c17-13-7-5-12(27-13)6-8-15(22)26-9-14(21)18-19-16(23)10-1-3-11(4-2-10)20(24)25/h1-8H,9H2,(H,18,21)(H,19,23).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 438.19 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5111072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).