benzene;N-ethyl-3-oxobutanamide

C12H17NO2 — CID 91322470

IUPACbenzene;N-ethyl-3-oxobutanamide
SMILESCCNC(=O)CC(C)=O.c1ccccc1
InChIInChI=1S/C6H11NO2.C6H6/c1-3-7-6(9)4-5(2)8;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H,7,9);1-6H
InChIKeyIQIUBGATLFBFPL-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.79
Rot. Bonds3

About benzene;N-ethyl-3-oxobutanamide

benzene;N-ethyl-3-oxobutanamide (PubChem CID 91322470) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is benzene;N-ethyl-3-oxobutanamide.

Molecular Properties

Compound Namebenzene;N-ethyl-3-oxobutanamide
PubChem CID91322470
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebenzene;N-ethyl-3-oxobutanamide
SMILESCCNC(=O)CC(C)=O.c1ccccc1
InChIInChI=1S/C6H11NO2.C6H6/c1-3-7-6(9)4-5(2)8;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H,7,9);1-6H
InChIKeyIQIUBGATLFBFPL-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Phenylpropyl)acetoacetamide
CID 253236
3-oxo-N-(2-phenylethyl)butanamide
CID 360022
3-oxo-N-[(E)-2-phenylethenyl]butanamide
CID 10943577
N-(1-phenylselanylhexan-2-yl)acetamide
CID 12758741
N-[(Z)-2-iodo-3-phenylselanylprop-2-enyl]butanamide
CID 101244501
N-(1-phenylselanylpentyl)acetamide
CID 139264953
N-(1-phenylselanylheptyl)acetamide
CID 139264954
N-(3-phenylselanylheptan-4-yl)acetamide
CID 139264958
3-oxo-N-(4-phenylbutan-2-yl)butanamide
CID 295945
(2Z)-2-benzylidene-N-butyl-3-oxobutanamide
CID 11806909
(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide
CID 122228463
2-methyl-3-oxo-N-phenethyl-butyramide
CID 11984346

Frequently Asked Questions

What is the IUPAC name of benzene;N-ethyl-3-oxobutanamide?
The IUPAC name of benzene;N-ethyl-3-oxobutanamide (CID 91322470) is benzene;N-ethyl-3-oxobutanamide.
What is the SMILES notation for benzene;N-ethyl-3-oxobutanamide?
The canonical SMILES for benzene;N-ethyl-3-oxobutanamide is CCNC(=O)CC(C)=O.c1ccccc1.
What is the InChIKey of benzene;N-ethyl-3-oxobutanamide?
The InChIKey is IQIUBGATLFBFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C6H6/c1-3-7-6(9)4-5(2)8;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H,7,9);1-6H.
What are the key properties of benzene;N-ethyl-3-oxobutanamide?
benzene;N-ethyl-3-oxobutanamide has a molecular weight of 207.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-ethyl-3-oxobutanamide is sourced from PubChem (CID 91322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).