1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one

C12H15NO2 — CID 23555802

IUPAC1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(/C(C)=N/OC)cc1
InChIInChI=1S/C12H15NO2/c1-4-12(14)11-7-5-10(6-8-11)9(2)13-15-3/h5-8H,4H2,1-3H3/b13-9+
InChIKeyJNFWDDPELSUKHL-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one

1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one (PubChem CID 23555802) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one
PubChem CID23555802
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(/C(C)=N/OC)cc1
InChIInChI=1S/C12H15NO2/c1-4-12(14)11-7-5-10(6-8-11)9(2)13-15-3/h5-8H,4H2,1-3H3/b13-9+
InChIKeyJNFWDDPELSUKHL-UKTHLTGXSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methoxy-1-(4-propylphenyl)ethanimine
CID 90777265
4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzaldehyde
CID 142977797
(Z)-1-(4-butylphenyl)-N-methoxyethanimine
CID 90777266
[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate
CID 173355646
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-aminophenyl)propan-1-one
CID 6270
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-[4-[(1R)-1-methoxyethyl]phenyl]propan-1-one
CID 124500314
1-phenyl(111C)propan-1-one
CID 11159350
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
(4-propanoylphenyl) propanoate
CID 19170728

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one (CID 23555802) is 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one is CCC(=O)c1ccc(/C(C)=N/OC)cc1.
What is the InChIKey of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one?
The InChIKey is JNFWDDPELSUKHL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-12(14)11-7-5-10(6-8-11)9(2)13-15-3/h5-8H,4H2,1-3H3/b13-9+.
What are the key properties of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one?
1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one has a molecular weight of 205.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one is sourced from PubChem (CID 23555802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).