dimethyl 3-iminopentanedioate

C7H11NO4 — CID 54551187

IUPACdimethyl 3-iminopentanedioate
SMILES[H]N=C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C7H11NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h8H,3-4H2,1-2H3
InChIKeyZKAISIVJNXMHPV-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.13
Rot. Bonds4

About dimethyl 3-iminopentanedioate

dimethyl 3-iminopentanedioate (PubChem CID 54551187) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is dimethyl 3-iminopentanedioate.

Molecular Properties

Compound Namedimethyl 3-iminopentanedioate
PubChem CID54551187
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namedimethyl 3-iminopentanedioate
SMILES[H]N=C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C7H11NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h8H,3-4H2,1-2H3
InChIKeyZKAISIVJNXMHPV-UHFFFAOYSA-N
XLogP0.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-iminopentanedioate?
The IUPAC name of dimethyl 3-iminopentanedioate (CID 54551187) is dimethyl 3-iminopentanedioate.
What is the SMILES notation for dimethyl 3-iminopentanedioate?
The canonical SMILES for dimethyl 3-iminopentanedioate is [H]N=C(CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-iminopentanedioate?
The InChIKey is ZKAISIVJNXMHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h8H,3-4H2,1-2H3.
What are the key properties of dimethyl 3-iminopentanedioate?
dimethyl 3-iminopentanedioate has a molecular weight of 173.17 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-iminopentanedioate is sourced from PubChem (CID 54551187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).