[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate

C13H14BrNO4 — CID 54297668

IUPAC[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
SMILESCCOC(=O)C(CBr)=NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14BrNO4/c1-3-18-13(17)11(8-14)15-19-12(16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeySBXSDSKMGZPZDY-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.47
Rot. Bonds5

About [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate

[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate (PubChem CID 54297668) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
PubChem CID54297668
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
SMILESCCOC(=O)C(CBr)=NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14BrNO4/c1-3-18-13(17)11(8-14)15-19-12(16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeySBXSDSKMGZPZDY-UHFFFAOYSA-N
XLogP2.47
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-methylbenzoate
CID 142095143
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
ethyl 3-bromo-2-prop-2-enoxyiminopropanoate
CID 118021342
ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
CID 53486604

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate (CID 54297668) is [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate is CCOC(=O)C(CBr)=NOC(=O)c1ccc(C)cc1.
What is the InChIKey of [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate?
The InChIKey is SBXSDSKMGZPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-3-18-13(17)11(8-14)15-19-12(16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate?
[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate has a molecular weight of 328.16 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 54297668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).