2-methylidene-1-phenylbutane-1,3-dione

C11H10O2 — CID 11344281

IUPAC2-methylidene-1-phenylbutane-1,3-dione
SMILESC=C(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7H,1H2,2H3
InChIKeyQVAZCOROEAVHOE-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.01
Rot. Bonds3

About 2-methylidene-1-phenylbutane-1,3-dione

2-methylidene-1-phenylbutane-1,3-dione (PubChem CID 11344281) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-methylidene-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-methylidene-1-phenylbutane-1,3-dione
PubChem CID11344281
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name2-methylidene-1-phenylbutane-1,3-dione
SMILESC=C(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7H,1H2,2H3
InChIKeyQVAZCOROEAVHOE-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethane;1-phenylpropane-1,2-dione
CID 91588764
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
2-(dimethylamino)-1-phenylprop-2-en-1-one
CID 23037706
2-methylidene-1-phenylbutan-1-one
CID 11788458
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-phenylbutane-1,3-dione?
The IUPAC name of 2-methylidene-1-phenylbutane-1,3-dione (CID 11344281) is 2-methylidene-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-methylidene-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-methylidene-1-phenylbutane-1,3-dione is C=C(C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of 2-methylidene-1-phenylbutane-1,3-dione?
The InChIKey is QVAZCOROEAVHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7H,1H2,2H3.
What are the key properties of 2-methylidene-1-phenylbutane-1,3-dione?
2-methylidene-1-phenylbutane-1,3-dione has a molecular weight of 174.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-phenylbutane-1,3-dione is sourced from PubChem (CID 11344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).