ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate

C12H13ClN2O2 — CID 118946084

IUPACethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate
SMILESC=C/C(=N\Nc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C12H13ClN2O2/c1-3-11(12(16)17-4-2)15-14-10-7-5-6-9(13)8-10/h3,5-8,14H,1,4H2,2H3/b15-11+
InChIKeyBSFYMGIBMIJSHC-RVDMUPIBSA-N
MW252.70 g/mol
LogP2.86
Rot. Bonds5

About ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate

ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate (PubChem CID 118946084) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate
PubChem CID118946084
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate
SMILESC=C/C(=N\Nc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C12H13ClN2O2/c1-3-11(12(16)17-4-2)15-14-10-7-5-6-9(13)8-10/h3,5-8,14H,1,4H2,2H3/b15-11+
InChIKeyBSFYMGIBMIJSHC-RVDMUPIBSA-N
XLogP2.86
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate
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ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
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2-(3-chloroanilino)-1-oxoguanidine
CID 46183330
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate?
The IUPAC name of ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate (CID 118946084) is ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate.
What is the SMILES notation for ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate?
The canonical SMILES for ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate is C=C/C(=N\Nc1cccc(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate?
The InChIKey is BSFYMGIBMIJSHC-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-11(12(16)17-4-2)15-14-10-7-5-6-9(13)8-10/h3,5-8,14H,1,4H2,2H3/b15-11+.
What are the key properties of ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate?
ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate has a molecular weight of 252.70 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-chlorophenyl)hydrazinylidene]but-3-enoate is sourced from PubChem (CID 118946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).