dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate

C11H15NO4 — CID 59842372

IUPACdimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/N)C1CC1
InChIInChI=1S/C11H15NO4/c1-15-9(13)6-5-8(11(14)16-2)10(12)7-3-4-7/h5-7H,3-4,12H2,1-2H3/b6-5+,10-8-
InChIKeyYNSQMJLYIZKYAZ-VOFQGDAYSA-N
MW225.24 g/mol
LogP0.51
Rot. Bonds4

About dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate (PubChem CID 59842372) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate
PubChem CID59842372
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/N)C1CC1
InChIInChI=1S/C11H15NO4/c1-15-9(13)6-5-8(11(14)16-2)10(12)7-3-4-7/h5-7H,3-4,12H2,1-2H3/b6-5+,10-8-
InChIKeyYNSQMJLYIZKYAZ-VOFQGDAYSA-N
XLogP0.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate (CID 59842372) is dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate is COC(=O)/C=C/C(C(=O)OC)=C(/N)C1CC1.
What is the InChIKey of dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate?
The InChIKey is YNSQMJLYIZKYAZ-VOFQGDAYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-9(13)6-5-8(11(14)16-2)10(12)7-3-4-7/h5-7H,3-4,12H2,1-2H3/b6-5+,10-8-.
What are the key properties of dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate has a molecular weight of 225.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate is sourced from PubChem (CID 59842372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).