dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate

C9H15NO4 — CID 134861649

IUPACdimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CN(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5H,6H2,1-4H3/b7-5-
InChIKeyOEQIBEACLYPRRP-ALCCZGGFSA-N
MW201.22 g/mol
LogP-0.18
Rot. Bonds4

About dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate

dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate (PubChem CID 134861649) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate
PubChem CID134861649
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namedimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CN(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5H,6H2,1-4H3/b7-5-
InChIKeyOEQIBEACLYPRRP-ALCCZGGFSA-N
XLogP-0.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate (CID 134861649) is dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate is COC(=O)/C=C(/CN(C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate?
The InChIKey is OEQIBEACLYPRRP-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H15NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5H,6H2,1-4H3/b7-5-.
What are the key properties of dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate?
dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate has a molecular weight of 201.22 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate is sourced from PubChem (CID 134861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).