4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate

C9H12N2O6 — CID 126497445

IUPAC4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate
SMILESCC(=O)NCOC(=O)/C=C/C(=O)OCNC=O
InChIInChI=1S/C9H12N2O6/c1-7(13)11-6-17-9(15)3-2-8(14)16-5-10-4-12/h2-4H,5-6H2,1H3,(H,10,12)(H,11,13)/b3-2+
InChIKeyDOTBQJKUWBPELQ-NSCUHMNNSA-N
MW244.20 g/mol
LogP-1.57
Rot. Bonds7

About 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate

4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate (PubChem CID 126497445) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate
PubChem CID126497445
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate
SMILESCC(=O)NCOC(=O)/C=C/C(=O)OCNC=O
InChIInChI=1S/C9H12N2O6/c1-7(13)11-6-17-9(15)3-2-8(14)16-5-10-4-12/h2-4H,5-6H2,1H3,(H,10,12)(H,11,13)/b3-2+
InChIKeyDOTBQJKUWBPELQ-NSCUHMNNSA-N
XLogP-1.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate (CID 126497445) is 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate is CC(=O)NCOC(=O)/C=C/C(=O)OCNC=O.
What is the InChIKey of 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate?
The InChIKey is DOTBQJKUWBPELQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2O6/c1-7(13)11-6-17-9(15)3-2-8(14)16-5-10-4-12/h2-4H,5-6H2,1H3,(H,10,12)(H,11,13)/b3-2+.
What are the key properties of 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate?
4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate has a molecular weight of 244.20 g/mol, XLogP of -1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(acetamidomethyl) 1-O-(formamidomethyl) (E)-but-2-enedioate is sourced from PubChem (CID 126497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).