ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate

C12H16N2O3 — CID 70795927

IUPACethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCC(C(=O)NN)C=C1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)8-5-9-3-6-10(7-4-9)12(16)14-13/h3-6,8,10H,2,7,13H2,1H3,(H,14,16)/b8-5+
InChIKeyCFRVDXBMYZRYRN-VMPITWQZSA-N
MW236.27 g/mol
LogP0.60
Rot. Bonds4

About ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate

ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate (PubChem CID 70795927) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate
PubChem CID70795927
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCC(C(=O)NN)C=C1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)8-5-9-3-6-10(7-4-9)12(16)14-13/h3-6,8,10H,2,7,13H2,1H3,(H,14,16)/b8-5+
InChIKeyCFRVDXBMYZRYRN-VMPITWQZSA-N
XLogP0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate (CID 70795927) is ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=CCC(C(=O)NN)C=C1.
What is the InChIKey of ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate?
The InChIKey is CFRVDXBMYZRYRN-VMPITWQZSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-11(15)8-5-9-3-6-10(7-4-9)12(16)14-13/h3-6,8,10H,2,7,13H2,1H3,(H,14,16)/b8-5+.
What are the key properties of ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate?
ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 70795927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).