ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

C14H14ClN3O4 — CID 8811691

IUPACethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-2-21-14(20)10(7-16)8-17-18-13(19)9-22-12-6-4-3-5-11(12)15/h3-6,8,17H,2,9H2,1H3,(H,18,19)/b10-8+
InChIKeyAELWOOSCGRYCHZ-CSKARUKUSA-N
MW323.74 g/mol
LogP1.31
Rot. Bonds7

About ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (PubChem CID 8811691) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
PubChem CID8811691
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Nameethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-2-21-14(20)10(7-16)8-17-18-13(19)9-22-12-6-4-3-5-11(12)15/h3-6,8,17H,2,9H2,1H3,(H,18,19)/b10-8+
InChIKeyAELWOOSCGRYCHZ-CSKARUKUSA-N
XLogP1.31
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4064998
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811724
ethyl (E)-2-cyano-3-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8811910
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
CID 70486646
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (CID 8811691) is ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)COc1ccccc1Cl.
What is the InChIKey of ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The InChIKey is AELWOOSCGRYCHZ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-2-21-14(20)10(7-16)8-17-18-13(19)9-22-12-6-4-3-5-11(12)15/h3-6,8,17H,2,9H2,1H3,(H,18,19)/b10-8+.
What are the key properties of ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate has a molecular weight of 323.74 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).