ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate

C13H13NO3 — CID 170471344

IUPACethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(C=NO)c1
InChIInChI=1S/C13H13NO3/c1-2-17-13(15)8-4-6-11-5-3-7-12(9-11)10-14-16/h3,5,7,9-10,16H,2,8H2,1H3
InChIKeyHLIHQMBLHHEODW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.80
Rot. Bonds3

About ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate

ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate (PubChem CID 170471344) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
PubChem CID170471344
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(C=NO)c1
InChIInChI=1S/C13H13NO3/c1-2-17-13(15)8-4-6-11-5-3-7-12(9-11)10-14-16/h3,5,7,9-10,16H,2,8H2,1H3
InChIKeyHLIHQMBLHHEODW-UHFFFAOYSA-N
XLogP1.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate (CID 170471344) is ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1cccc(C=NO)c1.
What is the InChIKey of ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The InChIKey is HLIHQMBLHHEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(15)8-4-6-11-5-3-7-12(9-11)10-14-16/h3,5,7,9-10,16H,2,8H2,1H3.
What are the key properties of ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate has a molecular weight of 231.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170471344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).