ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate

C13H17NO3 — CID 87384501

IUPACethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(=N/O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-13(15)11-7-5-10(6-8-11)12(14-16)9(2)3/h5-9,16H,4H2,1-3H3/b14-12+
InChIKeyCBEWWKNAQLUNIO-WYMLVPIESA-N
MW235.28 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate

ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate (PubChem CID 87384501) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate
PubChem CID87384501
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(=N/O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-13(15)11-7-5-10(6-8-11)12(14-16)9(2)3/h5-9,16H,4H2,1-3H3/b14-12+
InChIKeyCBEWWKNAQLUNIO-WYMLVPIESA-N
XLogP2.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate
CID 88996199
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate?
The IUPAC name of ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate (CID 87384501) is ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate is CCOC(=O)c1ccc(/C(=N/O)C(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate?
The InChIKey is CBEWWKNAQLUNIO-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(15)11-7-5-10(6-8-11)12(14-16)9(2)3/h5-9,16H,4H2,1-3H3/b14-12+.
What are the key properties of ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate?
ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate is sourced from PubChem (CID 87384501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).