ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate

C11H13ClN2O3 — CID 138388179

IUPACethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate
SMILESCCO/C(=N/Nc1ccc(OC)cc1)C(=O)Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-17-11(10(12)15)14-13-8-4-6-9(16-2)7-5-8/h4-7,13H,3H2,1-2H3/b14-11+
InChIKeyXYYLZSKTGUUOCF-SDNWHVSQSA-N
MW256.69 g/mol
LogP2.22
Rot. Bonds5

About ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate

ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate (PubChem CID 138388179) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate.

Molecular Properties

Compound Nameethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate
PubChem CID138388179
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Nameethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate
SMILESCCO/C(=N/Nc1ccc(OC)cc1)C(=O)Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-17-11(10(12)15)14-13-8-4-6-9(16-2)7-5-8/h4-7,13H,3H2,1-2H3/b14-11+
InChIKeyXYYLZSKTGUUOCF-SDNWHVSQSA-N
XLogP2.22
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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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Related Compounds

ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(1Z)-2-ethylperoxy-N-(4-methoxyphenyl)ethanehydrazonoyl chloride
CID 89285686
N'-(4-methoxyanilino)-2-oxopropanimidamide
CID 6340122
ethyl 2-chloro-2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 86674809
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
(1E)-1-cyano-N-(4-methoxyphenyl)methanehydrazonoyl chloride
CID 90158450
2-fluoro-N'-(4-methoxyanilino)ethanimidamide
CID 141071523
4-[(4-methoxyphenyl)hydrazinylidene]pentanoic acid
CID 131854983
ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
CID 134895378
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate?
The IUPAC name of ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate (CID 138388179) is ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate.
What is the SMILES notation for ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate?
The canonical SMILES for ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate is CCO/C(=N/Nc1ccc(OC)cc1)C(=O)Cl.
What is the InChIKey of ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate?
The InChIKey is XYYLZSKTGUUOCF-SDNWHVSQSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-17-11(10(12)15)14-13-8-4-6-9(16-2)7-5-8/h4-7,13H,3H2,1-2H3/b14-11+.
What are the key properties of ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate?
ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate has a molecular weight of 256.69 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-2-chloro-N-(4-methoxyphenyl)-2-oxoethanehydrazonate is sourced from PubChem (CID 138388179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).