(E)-4-(dimethylamino)-4-oxobut-2-enoic acid

C6H9NO3 — CID 5474873

IUPAC(E)-4-(dimethylamino)-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H,1-2H3,(H,9,10)/b4-3+
InChIKeyUWVCKXVPDINNHW-ONEGZZNKSA-N
MW143.14 g/mol
LogP-0.28
Rot. Bonds2

About (E)-4-(dimethylamino)-4-oxobut-2-enoic acid

(E)-4-(dimethylamino)-4-oxobut-2-enoic acid (PubChem CID 5474873) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-4-oxobut-2-enoic acid
PubChem CID5474873
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(E)-4-(dimethylamino)-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H,1-2H3,(H,9,10)/b4-3+
InChIKeyUWVCKXVPDINNHW-ONEGZZNKSA-N
XLogP-0.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-4-(dimethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)-4-oxobut-2-enoic acid (CID 5474873) is (E)-4-(dimethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)-4-oxobut-2-enoic acid is CN(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(dimethylamino)-4-oxobut-2-enoic acid?
The InChIKey is UWVCKXVPDINNHW-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-4-oxobut-2-enoic acid?
(E)-4-(dimethylamino)-4-oxobut-2-enoic acid has a molecular weight of 143.14 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5474873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).