2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate

C15H10Br2N4O4 — CID 142180884

IUPAC2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOC(=O)/C(C#N)=N/Nc1ccc(Br)cc1Br
InChIInChI=1S/C15H10Br2N4O4/c1-9(7-18)14(22)24-4-5-25-15(23)13(8-19)21-20-12-3-2-10(16)6-11(12)17/h2-3,6,20H,1,4-5H2/b21-13+
InChIKeyCEKBTODYKDDQLX-FYJGNVAPSA-N
MW470.08 g/mol
LogP2.67
Rot. Bonds7

About 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate

2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate (PubChem CID 142180884) has the molecular formula C15H10Br2N4O4 and a molecular weight of 470.08 g/mol. Its IUPAC name is 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate
PubChem CID142180884
Molecular FormulaC15H10Br2N4O4
Molecular Weight470.08 g/mol
Exact Mass467.91
IUPAC Name2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOC(=O)/C(C#N)=N/Nc1ccc(Br)cc1Br
InChIInChI=1S/C15H10Br2N4O4/c1-9(7-18)14(22)24-4-5-25-15(23)13(8-19)21-20-12-3-2-10(16)6-11(12)17/h2-3,6,20H,1,4-5H2/b21-13+
InChIKeyCEKBTODYKDDQLX-FYJGNVAPSA-N
XLogP2.67
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.08
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate (CID 142180884) is 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCOC(=O)/C(C#N)=N/Nc1ccc(Br)cc1Br.
What is the InChIKey of 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate?
The InChIKey is CEKBTODYKDDQLX-FYJGNVAPSA-N. The full InChI is InChI=1S/C15H10Br2N4O4/c1-9(7-18)14(22)24-4-5-25-15(23)13(8-19)21-20-12-3-2-10(16)6-11(12)17/h2-3,6,20H,1,4-5H2/b21-13+.
What are the key properties of 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate?
2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate has a molecular weight of 470.08 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 142180884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).