(Z)-3,4-bis(methylamino)but-3-en-2-one

C6H12N2O — CID 89174126

IUPAC(Z)-3,4-bis(methylamino)but-3-en-2-one
SMILESCN/C=C(\NC)C(C)=O
InChIInChI=1S/C6H12N2O/c1-5(9)6(8-3)4-7-2/h4,7-8H,1-3H3/b6-4-
InChIKeyGPUWNWFXDCZWRX-XQRVVYSFSA-N
MW128.17 g/mol
LogP-0.14
Rot. Bonds3

About (Z)-3,4-bis(methylamino)but-3-en-2-one

(Z)-3,4-bis(methylamino)but-3-en-2-one (PubChem CID 89174126) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is (Z)-3,4-bis(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3,4-bis(methylamino)but-3-en-2-one
PubChem CID89174126
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name(Z)-3,4-bis(methylamino)but-3-en-2-one
SMILESCN/C=C(\NC)C(C)=O
InChIInChI=1S/C6H12N2O/c1-5(9)6(8-3)4-7-2/h4,7-8H,1-3H3/b6-4-
InChIKeyGPUWNWFXDCZWRX-XQRVVYSFSA-N
XLogP-0.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.14
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)-3,4-bis(methylamino)but-3-en-2-one?
The IUPAC name of (Z)-3,4-bis(methylamino)but-3-en-2-one (CID 89174126) is (Z)-3,4-bis(methylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3,4-bis(methylamino)but-3-en-2-one?
The canonical SMILES for (Z)-3,4-bis(methylamino)but-3-en-2-one is CN/C=C(\NC)C(C)=O.
What is the InChIKey of (Z)-3,4-bis(methylamino)but-3-en-2-one?
The InChIKey is GPUWNWFXDCZWRX-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H12N2O/c1-5(9)6(8-3)4-7-2/h4,7-8H,1-3H3/b6-4-.
What are the key properties of (Z)-3,4-bis(methylamino)but-3-en-2-one?
(Z)-3,4-bis(methylamino)but-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-bis(methylamino)but-3-en-2-one is sourced from PubChem (CID 89174126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).