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

C12H11NO3 — CID 170469560

IUPACmethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(C=NO)c1
InChIInChI=1S/C12H11NO3/c1-16-12(14)7-3-5-10-4-2-6-11(8-10)9-13-15/h2,4,6,8-9,15H,7H2,1H3
InChIKeyROGVIAZTLPVAOM-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.41
Rot. Bonds2

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

methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate (PubChem CID 170469560) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
PubChem CID170469560
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(C=NO)c1
InChIInChI=1S/C12H11NO3/c1-16-12(14)7-3-5-10-4-2-6-11(8-10)9-13-15/h2,4,6,8-9,15H,7H2,1H3
InChIKeyROGVIAZTLPVAOM-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

ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
methyl 2-[3-(hydroxyiminomethyl)phenyl]acetate
CID 86082694
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
CID 170470424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate (CID 170469560) is methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1cccc(C=NO)c1.
What is the InChIKey of methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
The InChIKey is ROGVIAZTLPVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(14)7-3-5-10-4-2-6-11(8-10)9-13-15/h2,4,6,8-9,15H,7H2,1H3.
What are the key properties of methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate?
methyl 4-[3-(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-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170469560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).