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

C12H11NO2 — CID 20667127

IUPACmethyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
SMILES[C-]#[N+]Cc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C12H11NO2/c1-13-9-11-5-3-10(4-6-11)7-8-12(14)15-2/h3-8H,9H2,2H3/b8-7+
InChIKeyZOMHCSNKZPRGKO-BQYQJAHWSA-N
MW201.22 g/mol
LogP2.29
Rot. Bonds3

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

methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate (PubChem CID 20667127) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
PubChem CID20667127
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
SMILES[C-]#[N+]Cc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C12H11NO2/c1-13-9-11-5-3-10(4-6-11)7-8-12(14)15-2/h3-8H,9H2,2H3/b8-7+
InChIKeyZOMHCSNKZPRGKO-BQYQJAHWSA-N
XLogP2.29
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
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 (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
CID 58454499
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate (CID 20667127) is methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate is [C-]#[N+]Cc1ccc(/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate?
The InChIKey is ZOMHCSNKZPRGKO-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11NO2/c1-13-9-11-5-3-10(4-6-11)7-8-12(14)15-2/h3-8H,9H2,2H3/b8-7+.
What are the key properties of methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 20667127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).