ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid

C13H14ClF3N4O4 — CID 68790124

IUPACethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cccc(C=NN=C(N)N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13ClN4O2.C2HF3O2/c1-2-18-10(17)8-5-3-4-7(9(8)12)6-15-16-11(13)14;3-2(4,5)1(6)7/h3-6H,2H2,1H3,(H4,13,14,16);(H,6,7)
InChIKeyZNFMMZZPEWLHMI-UHFFFAOYSA-N
MW382.73 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid

ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 68790124) has the molecular formula C13H14ClF3N4O4 and a molecular weight of 382.73 g/mol. Its IUPAC name is ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID68790124
Molecular FormulaC13H14ClF3N4O4
Molecular Weight382.73 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cccc(C=NN=C(N)N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13ClN4O2.C2HF3O2/c1-2-18-10(17)8-5-3-4-7(9(8)12)6-15-16-11(13)14;3-2(4,5)1(6)7/h3-6H,2H2,1H3,(H4,13,14,16);(H,6,7)
InChIKeyZNFMMZZPEWLHMI-UHFFFAOYSA-N
XLogP1.76
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid (CID 68790124) is ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cccc(C=NN=C(N)N)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZNFMMZZPEWLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2.C2HF3O2/c1-2-18-10(17)8-5-3-4-7(9(8)12)6-15-16-11(13)14;3-2(4,5)1(6)7/h3-6H,2H2,1H3,(H4,13,14,16);(H,6,7).
What are the key properties of ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid?
ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 382.73 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).