[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate

C18H12BrN3O5 — CID 4107951

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H12BrN3O5/c19-15-9-14(22(25)26)6-7-16(15)21-17(23)11-27-18(24)13(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,23)
InChIKeyGANYVBZRLAXLND-UHFFFAOYSA-N
MW430.21 g/mol
LogP3.45
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate (PubChem CID 4107951) has the molecular formula C18H12BrN3O5 and a molecular weight of 430.21 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
PubChem CID4107951
Molecular FormulaC18H12BrN3O5
Molecular Weight430.21 g/mol
Exact Mass429.00
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H12BrN3O5/c19-15-9-14(22(25)26)6-7-16(15)21-17(23)11-27-18(24)13(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,23)
InChIKeyGANYVBZRLAXLND-UHFFFAOYSA-N
XLogP3.45
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506245
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 29200606
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2375601

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate (CID 4107951) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate is N#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The InChIKey is GANYVBZRLAXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O5/c19-15-9-14(22(25)26)6-7-16(15)21-17(23)11-27-18(24)13(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,23).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate has a molecular weight of 430.21 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 4107951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).