methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate

C14H17NO3 — CID 143148765

IUPACmethyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate
SMILESCC/C(=C\C(C)=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H17NO3/c1-4-10(7-9(2)16)12-8-11(14(17)18-3)5-6-13(12)15/h5-8H,4,15H2,1-3H3/b10-7+
InChIKeyXHPJIRVOIBEAPR-JXMROGBWSA-N
MW247.29 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate

methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate (PubChem CID 143148765) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate
PubChem CID143148765
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate
SMILESCC/C(=C\C(C)=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H17NO3/c1-4-10(7-9(2)16)12-8-11(14(17)18-3)5-6-13(12)15/h5-8H,4,15H2,1-3H3/b10-7+
InChIKeyXHPJIRVOIBEAPR-JXMROGBWSA-N
XLogP2.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
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methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 2-amino-4-propanoylbenzoate
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methyl 2-amino-5-(3-chloropropanoyl)benzoate
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CID 18404776

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate?
The IUPAC name of methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate (CID 143148765) is methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate?
The canonical SMILES for methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate is CC/C(=C\C(C)=O)c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate?
The InChIKey is XHPJIRVOIBEAPR-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-10(7-9(2)16)12-8-11(14(17)18-3)5-6-13(12)15/h5-8H,4,15H2,1-3H3/b10-7+.
What are the key properties of methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate?
methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate has a molecular weight of 247.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(E)-5-oxohex-3-en-3-yl]benzoate is sourced from PubChem (CID 143148765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).