methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate

C12H11NO3 — CID 170469561

IUPACmethyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1C=NO
InChIInChI=1S/C12H11NO3/c1-16-12(14)8-4-7-10-5-2-3-6-11(10)9-13-15/h2-3,5-6,9,15H,8H2,1H3
InChIKeyWPJGRXZCYVKTBV-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.41
Rot. Bonds2

About methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate

methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate (PubChem CID 170469561) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
PubChem CID170469561
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1C=NO
InChIInChI=1S/C12H11NO3/c1-16-12(14)8-4-7-10-5-2-3-6-11(10)9-13-15/h2-3,5-6,9,15H,8H2,1H3
InChIKeyWPJGRXZCYVKTBV-UHFFFAOYSA-N
XLogP1.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.41
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-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
CID 102342307
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
CID 170469996
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
CID 170472134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate (CID 170469561) is methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1ccccc1C=NO.
What is the InChIKey of methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The InChIKey is WPJGRXZCYVKTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(14)8-4-7-10-5-2-3-6-11(10)9-13-15/h2-3,5-6,9,15H,8H2,1H3.
What are the key properties of methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate?
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate has a molecular weight of 217.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170469561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).