(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid

C9H16N2O3 — CID 150061340

IUPAC(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NCCN(C)C
InChIInChI=1S/C9H16N2O3/c1-7(6-8(12)13)9(14)10-4-5-11(2)3/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)/b7-6-
InChIKeyDNJAPWLXNCWZKC-SREVYHEPSA-N
MW200.24 g/mol
LogP-0.30
Rot. Bonds5

About (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 150061340) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid
PubChem CID150061340
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NCCN(C)C
InChIInChI=1S/C9H16N2O3/c1-7(6-8(12)13)9(14)10-4-5-11(2)3/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)/b7-6-
InChIKeyDNJAPWLXNCWZKC-SREVYHEPSA-N
XLogP-0.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid (CID 150061340) is (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)NCCN(C)C.
What is the InChIKey of (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is DNJAPWLXNCWZKC-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-7(6-8(12)13)9(14)10-4-5-11(2)3/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)/b7-6-.
What are the key properties of (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 150061340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).