dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate

C8H12N2O5 — CID 43835351

IUPACdimethyl (2E)-2-(formylhydrazinylidene)pentanedioate
SMILESCOC(=O)CC/C(=N\NC=O)C(=O)OC
InChIInChI=1S/C8H12N2O5/c1-14-7(12)4-3-6(8(13)15-2)10-9-5-11/h5H,3-4H2,1-2H3,(H,9,11)/b10-6+
InChIKeyDNOOLQPILORATF-UXBLZVDNSA-N
MW216.19 g/mol
LogP-0.79
Rot. Bonds6

About dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate

dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate (PubChem CID 43835351) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(formylhydrazinylidene)pentanedioate
PubChem CID43835351
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Namedimethyl (2E)-2-(formylhydrazinylidene)pentanedioate
SMILESCOC(=O)CC/C(=N\NC=O)C(=O)OC
InChIInChI=1S/C8H12N2O5/c1-14-7(12)4-3-6(8(13)15-2)10-9-5-11/h5H,3-4H2,1-2H3,(H,9,11)/b10-6+
InChIKeyDNOOLQPILORATF-UXBLZVDNSA-N
XLogP-0.79
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2Z)-2-(formylhydrazinylidene)pentanedioate
CID 27001712
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl (2E)-2-(bromomethylidene)pentanedioate
CID 11776917
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
CID 59259624
CID 59259624
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
methane;methyl 4-oxopentanoate
CID 157451764

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate?
The IUPAC name of dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate (CID 43835351) is dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate.
What is the SMILES notation for dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate?
The canonical SMILES for dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate is COC(=O)CC/C(=N\NC=O)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate?
The InChIKey is DNOOLQPILORATF-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-14-7(12)4-3-6(8(13)15-2)10-9-5-11/h5H,3-4H2,1-2H3,(H,9,11)/b10-6+.
What are the key properties of dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate?
dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate has a molecular weight of 216.19 g/mol, XLogP of -0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(formylhydrazinylidene)pentanedioate is sourced from PubChem (CID 43835351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).