[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C19H16N2O6 — CID 2533844

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O6/c1-13(22)15-6-4-7-16(11-15)20-18(23)12-27-19(24)10-9-14-5-2-3-8-17(14)21(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-9+
InChIKeyAYOOKAKUMVVBFO-MDZDMXLPSA-N
MW368.35 g/mol
LogP2.99
Rot. Bonds7

About [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2533844) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2533844
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O6/c1-13(22)15-6-4-7-16(11-15)20-18(23)12-27-19(24)10-9-14-5-2-3-8-17(14)21(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-9+
InChIKeyAYOOKAKUMVVBFO-MDZDMXLPSA-N
XLogP2.99
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.99
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

[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533840
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2533844) is [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is AYOOKAKUMVVBFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-13(22)15-6-4-7-16(11-15)20-18(23)12-27-19(24)10-9-14-5-2-3-8-17(14)21(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-9+.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 368.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2533844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).