(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide

C8H14N2O5 — CID 174862466

IUPAC(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide
SMILESCN(C)N(C)C=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H10N2O.C4H4O4/c1-5(2)6(3)4-7;5-3(6)1-2-4(7)8/h4H,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDUMWAPIKFGDTFN-WLHGVMLRSA-N
MW218.21 g/mol
LogP-0.74
Rot. Bonds4

About (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide

(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide (PubChem CID 174862466) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide
PubChem CID174862466
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide
SMILESCN(C)N(C)C=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H10N2O.C4H4O4/c1-5(2)6(3)4-7;5-3(6)1-2-4(7)8/h4H,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDUMWAPIKFGDTFN-WLHGVMLRSA-N
XLogP-0.74
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-but-2-enedioic acid;manganese
CID 87121555
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CID 87073039
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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide (CID 174862466) is (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide is CN(C)N(C)C=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide?
The InChIKey is DUMWAPIKFGDTFN-WLHGVMLRSA-N. The full InChI is InChI=1S/C4H10N2O.C4H4O4/c1-5(2)6(3)4-7;5-3(6)1-2-4(7)8/h4H,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide?
(E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide has a molecular weight of 218.21 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(dimethylamino)-N-methylformamide is sourced from PubChem (CID 174862466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).