ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate

C12H9BrN4O2 — CID 169337754

IUPACethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C12H9BrN4O2/c1-2-19-12(18)8-3-4-11(10(13)5-8)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyMJRVRFQEVBARAC-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.44
Rot. Bonds4

About ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate

ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate (PubChem CID 169337754) has the molecular formula C12H9BrN4O2 and a molecular weight of 321.13 g/mol. Its IUPAC name is ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
PubChem CID169337754
Molecular FormulaC12H9BrN4O2
Molecular Weight321.13 g/mol
Exact Mass319.99
IUPAC Nameethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C12H9BrN4O2/c1-2-19-12(18)8-3-4-11(10(13)5-8)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyMJRVRFQEVBARAC-UHFFFAOYSA-N
XLogP2.44
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
CID 169337413
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate (CID 169337754) is ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate is CCOC(=O)c1ccc(NN=C(C#N)C#N)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The InChIKey is MJRVRFQEVBARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2/c1-2-19-12(18)8-3-4-11(10(13)5-8)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate has a molecular weight of 321.13 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 169337754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).