methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate

C11H11NO3 — CID 87885126

IUPACmethyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=N\O)cc1
InChIInChI=1S/C11H11NO3/c1-15-11(13)7-6-9-2-4-10(5-3-9)8-12-14/h2-8,14H,1H3/b7-6+,12-8-
InChIKeyBOSUFUBMNUOYRE-KWUPLBGHSA-N
MW205.21 g/mol
LogP1.68
Rot. Bonds3

About methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate (PubChem CID 87885126) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
PubChem CID87885126
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=N\O)cc1
InChIInChI=1S/C11H11NO3/c1-15-11(13)7-6-9-2-4-10(5-3-9)8-12-14/h2-8,14H,1H3/b7-6+,12-8-
InChIKeyBOSUFUBMNUOYRE-KWUPLBGHSA-N
XLogP1.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate
CID 88910633
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate (CID 87885126) is methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=N\O)cc1.
What is the InChIKey of methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate?
The InChIKey is BOSUFUBMNUOYRE-KWUPLBGHSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(13)7-6-9-2-4-10(5-3-9)8-12-14/h2-8,14H,1H3/b7-6+,12-8-.
What are the key properties of methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 87885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).