methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate

C9H12N2O2 — CID 170005054

IUPACmethyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate
SMILESCOC(=O)/C(=N/N)C1=CCCC=C1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h3,5-6H,2,4,10H2,1H3/b11-8+
InChIKeyIZQYKFBUCXVASX-DHZHZOJOSA-N
MW180.21 g/mol
LogP0.75
Rot. Bonds2

About methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate

methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate (PubChem CID 170005054) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate
PubChem CID170005054
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate
SMILESCOC(=O)/C(=N/N)C1=CCCC=C1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h3,5-6H,2,4,10H2,1H3/b11-8+
InChIKeyIZQYKFBUCXVASX-DHZHZOJOSA-N
XLogP0.75
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate?
The IUPAC name of methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate (CID 170005054) is methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate.
What is the SMILES notation for methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate?
The canonical SMILES for methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate is COC(=O)/C(=N/N)C1=CCCC=C1.
What is the InChIKey of methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate?
The InChIKey is IZQYKFBUCXVASX-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h3,5-6H,2,4,10H2,1H3/b11-8+.
What are the key properties of methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate?
methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate has a molecular weight of 180.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate is sourced from PubChem (CID 170005054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).