dimethyl 2-cyano-3-iminopentanedioate

C8H10N2O4 — CID 7095280

IUPACdimethyl 2-cyano-3-iminopentanedioate
SMILES[H]/N=C(\CC(=O)OC)C(C#N)C(=O)OC
InChIInChI=1S/C8H10N2O4/c1-13-7(11)3-6(10)5(4-9)8(12)14-2/h5,10H,3H2,1-2H3/b10-6+
InChIKeyGWFJWKLPOORQKJ-UXBLZVDNSA-N
MW198.18 g/mol
LogP-0.12
Rot. Bonds4

About dimethyl 2-cyano-3-iminopentanedioate

dimethyl 2-cyano-3-iminopentanedioate (PubChem CID 7095280) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is dimethyl 2-cyano-3-iminopentanedioate.

Molecular Properties

Compound Namedimethyl 2-cyano-3-iminopentanedioate
PubChem CID7095280
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namedimethyl 2-cyano-3-iminopentanedioate
SMILES[H]/N=C(\CC(=O)OC)C(C#N)C(=O)OC
InChIInChI=1S/C8H10N2O4/c1-13-7(11)3-6(10)5(4-9)8(12)14-2/h5,10H,3H2,1-2H3/b10-6+
InChIKeyGWFJWKLPOORQKJ-UXBLZVDNSA-N
XLogP-0.12
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyano-3-iminopentanedioate?
The IUPAC name of dimethyl 2-cyano-3-iminopentanedioate (CID 7095280) is dimethyl 2-cyano-3-iminopentanedioate.
What is the SMILES notation for dimethyl 2-cyano-3-iminopentanedioate?
The canonical SMILES for dimethyl 2-cyano-3-iminopentanedioate is [H]/N=C(\CC(=O)OC)C(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2-cyano-3-iminopentanedioate?
The InChIKey is GWFJWKLPOORQKJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-13-7(11)3-6(10)5(4-9)8(12)14-2/h5,10H,3H2,1-2H3/b10-6+.
What are the key properties of dimethyl 2-cyano-3-iminopentanedioate?
dimethyl 2-cyano-3-iminopentanedioate has a molecular weight of 198.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyano-3-iminopentanedioate is sourced from PubChem (CID 7095280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).