[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrN2O6 — CID 42973859

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O6/c1-10(24-15(20)9-7-13-6-8-14(17)25-13)16(21)18-11-2-4-12(5-3-11)19(22)23/h2-10H,1H3,(H,18,21)/b9-7+
InChIKeySDTZLEIXYBNYLQ-VQHVLOKHSA-N
MW409.19 g/mol
LogP3.53
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 42973859) has the molecular formula C16H13BrN2O6 and a molecular weight of 409.19 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID42973859
Molecular FormulaC16H13BrN2O6
Molecular Weight409.19 g/mol
Exact Mass408.00
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O6/c1-10(24-15(20)9-7-13-6-8-14(17)25-13)16(21)18-11-2-4-12(5-3-11)19(22)23/h2-10H,1H3,(H,18,21)/b9-7+
InChIKeySDTZLEIXYBNYLQ-VQHVLOKHSA-N
XLogP3.53
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488272
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 98789704
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46620405
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417563
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8866726
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868754
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868734

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 42973859) is [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is SDTZLEIXYBNYLQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H13BrN2O6/c1-10(24-15(20)9-7-13-6-8-14(17)25-13)16(21)18-11-2-4-12(5-3-11)19(22)23/h2-10H,1H3,(H,18,21)/b9-7+.
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 409.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 42973859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).