2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one

C7H9NO — CID 145493092

IUPAC2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1NC
InChIInChI=1S/C7H9NO/c1-4-6(8-3)5(2)7(4)9/h8H,1H2,2-3H3
InChIKeyMDLXVEJUPJSKFJ-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.62
Rot. Bonds1

About 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one

2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one (PubChem CID 145493092) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one
PubChem CID145493092
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1NC
InChIInChI=1S/C7H9NO/c1-4-6(8-3)5(2)7(4)9/h8H,1H2,2-3H3
InChIKeyMDLXVEJUPJSKFJ-UHFFFAOYSA-N
XLogP0.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.62
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 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one (CID 145493092) is 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(C)=C1NC.
What is the InChIKey of 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one?
The InChIKey is MDLXVEJUPJSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-4-6(8-3)5(2)7(4)9/h8H,1H2,2-3H3.
What are the key properties of 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one?
2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one has a molecular weight of 123.15 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 145493092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).