4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate

C11H16N2O4 — CID 174076797

IUPAC4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)ON=C(N)C1(C)CC1
InChIInChI=1S/C11H16N2O4/c1-3-16-8(14)4-5-9(15)17-13-10(12)11(2)6-7-11/h4-5H,3,6-7H2,1-2H3,(H2,12,13)/b5-4+
InChIKeyNFUHXTIQJUYIPQ-SNAWJCMRSA-N
MW240.26 g/mol
LogP0.72
Rot. Bonds5

About 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate

4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 174076797) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate
PubChem CID174076797
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)ON=C(N)C1(C)CC1
InChIInChI=1S/C11H16N2O4/c1-3-16-8(14)4-5-9(15)17-13-10(12)11(2)6-7-11/h4-5H,3,6-7H2,1-2H3,(H2,12,13)/b5-4+
InChIKeyNFUHXTIQJUYIPQ-SNAWJCMRSA-N
XLogP0.72
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate (CID 174076797) is 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)ON=C(N)C1(C)CC1.
What is the InChIKey of 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is NFUHXTIQJUYIPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-16-8(14)4-5-9(15)17-13-10(12)11(2)6-7-11/h4-5H,3,6-7H2,1-2H3,(H2,12,13)/b5-4+.
What are the key properties of 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate?
4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 240.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 174076797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).