N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide

C12H13NO2 — CID 123258612

IUPACN-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide
SMILESCC(C)/C(=N\C=O)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-9(2)11(13-8-14)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3/b13-11+
InChIKeyJDYLTLUVPSGUEH-ACCUITESSA-N
MW203.24 g/mol
LogP2.12
Rot. Bonds4

About N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide

N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide (PubChem CID 123258612) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide.

Molecular Properties

Compound NameN-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide
PubChem CID123258612
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide
SMILESCC(C)/C(=N\C=O)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-9(2)11(13-8-14)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3/b13-11+
InChIKeyJDYLTLUVPSGUEH-ACCUITESSA-N
XLogP2.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
4-methyl-3-phenylpent-2-enal
CID 86256900
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide?
The IUPAC name of N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide (CID 123258612) is N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide.
What is the SMILES notation for N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide?
The canonical SMILES for N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide is CC(C)/C(=N\C=O)C(=O)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide?
The InChIKey is JDYLTLUVPSGUEH-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(2)11(13-8-14)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3/b13-11+.
What are the key properties of N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide?
N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide has a molecular weight of 203.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide is sourced from PubChem (CID 123258612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).