[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate

C17H10N2O3 — CID 20606276

IUPAC[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate
SMILESN#COc1ccc(C(=O)/C=C/c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H10N2O3/c18-11-22-16-8-4-14(5-9-16)17(21)10-3-13-1-6-15(7-2-13)19-12-20/h1-10H/b10-3+
InChIKeyJRVQHCLJIQUHQG-XCVCLJGOSA-N
MW290.28 g/mol
LogP3.41
Rot. Bonds5

About [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate

[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate (PubChem CID 20606276) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate
PubChem CID20606276
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate
SMILESN#COc1ccc(C(=O)/C=C/c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H10N2O3/c18-11-22-16-8-4-14(5-9-16)17(21)10-3-13-1-6-15(7-2-13)19-12-20/h1-10H/b10-3+
InChIKeyJRVQHCLJIQUHQG-XCVCLJGOSA-N
XLogP3.41
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(Z)-1,3-bis(4-azidophenyl)prop-2-en-1-one
CID 91521628
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 19885393
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
CID 158206097
CID 158206097

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate?
The IUPAC name of [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate (CID 20606276) is [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate.
What is the SMILES notation for [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate?
The canonical SMILES for [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate is N#COc1ccc(C(=O)/C=C/c2ccc(N=C=O)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate?
The InChIKey is JRVQHCLJIQUHQG-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H10N2O3/c18-11-22-16-8-4-14(5-9-16)17(21)10-3-13-1-6-15(7-2-13)19-12-20/h1-10H/b10-3+.
What are the key properties of [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate?
[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate has a molecular weight of 290.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate is sourced from PubChem (CID 20606276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).