ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate

C14H17ClN2O3 — CID 172931389

IUPACethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate
SMILESCCC/C(=N\Nc1cc(C=O)ccc1Cl)C(=O)OCC
InChIInChI=1S/C14H17ClN2O3/c1-3-5-12(14(19)20-4-2)16-17-13-8-10(9-18)6-7-11(13)15/h6-9,17H,3-5H2,1-2H3/b16-12+
InChIKeyATFWVPQOYWMEBI-FOWTUZBSSA-N
MW296.75 g/mol
LogP3.28
Rot. Bonds7

About ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate

ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate (PubChem CID 172931389) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate
PubChem CID172931389
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate
SMILESCCC/C(=N\Nc1cc(C=O)ccc1Cl)C(=O)OCC
InChIInChI=1S/C14H17ClN2O3/c1-3-5-12(14(19)20-4-2)16-17-13-8-10(9-18)6-7-11(13)15/h6-9,17H,3-5H2,1-2H3/b16-12+
InChIKeyATFWVPQOYWMEBI-FOWTUZBSSA-N
XLogP3.28
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate (CID 172931389) is ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate is CCC/C(=N\Nc1cc(C=O)ccc1Cl)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate?
The InChIKey is ATFWVPQOYWMEBI-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-5-12(14(19)20-4-2)16-17-13-8-10(9-18)6-7-11(13)15/h6-9,17H,3-5H2,1-2H3/b16-12+.
What are the key properties of ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate?
ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate has a molecular weight of 296.75 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-chloro-5-formylphenyl)hydrazinylidene]pentanoate is sourced from PubChem (CID 172931389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).