ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate

C13H11Cl2N3O3 — CID 8811997

IUPACethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)8(6-16)7-17-18-12(19)10-5-9(14)3-4-11(10)15/h3-5,7,17H,2H2,1H3,(H,18,19)/b8-7+
InChIKeyAUUPTPOGKYZVDF-BQYQJAHWSA-N
MW328.16 g/mol
LogP2.20
Rot. Bonds5

About ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate (PubChem CID 8811997) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
PubChem CID8811997
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Nameethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)8(6-16)7-17-18-12(19)10-5-9(14)3-4-11(10)15/h3-5,7,17H,2H2,1H3,(H,18,19)/b8-7+
InChIKeyAUUPTPOGKYZVDF-BQYQJAHWSA-N
XLogP2.20
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
CID 70486646
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate
CID 8811784
ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
CID 84842180

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate (CID 8811997) is ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate?
The InChIKey is AUUPTPOGKYZVDF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)8(6-16)7-17-18-12(19)10-5-9(14)3-4-11(10)15/h3-5,7,17H,2H2,1H3,(H,18,19)/b8-7+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate has a molecular weight of 328.16 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate is sourced from PubChem (CID 8811997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).