ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate

C13H15ClN2O2 — CID 134110614

IUPACethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate
SMILESCCO/C(=N/Nc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C13H15ClN2O2/c1-2-18-13(12(17)9-6-7-9)16-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,2,6-7H2,1H3/b16-13+
InChIKeyKRLYOMYDVPZXAS-DTQAZKPQSA-N
MW266.73 g/mol
LogP3.08
Rot. Bonds5

About ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate

ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate (PubChem CID 134110614) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate.

Molecular Properties

Compound Nameethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate
PubChem CID134110614
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nameethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate
SMILESCCO/C(=N/Nc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C13H15ClN2O2/c1-2-18-13(12(17)9-6-7-9)16-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,2,6-7H2,1H3/b16-13+
InChIKeyKRLYOMYDVPZXAS-DTQAZKPQSA-N
XLogP3.08
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate
CID 118946084
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
2-(3-chloroanilino)-1-oxoguanidine
CID 46183330
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate?
The IUPAC name of ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate (CID 134110614) is ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate.
What is the SMILES notation for ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate?
The canonical SMILES for ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate is CCO/C(=N/Nc1cccc(Cl)c1)C(=O)C1CC1.
What is the InChIKey of ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate?
The InChIKey is KRLYOMYDVPZXAS-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-18-13(12(17)9-6-7-9)16-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,2,6-7H2,1H3/b16-13+.
What are the key properties of ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate?
ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate has a molecular weight of 266.73 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate is sourced from PubChem (CID 134110614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).