benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate

C18H16N2O3 — CID 169471719

IUPACbenzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
SMILESO=C=Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c21-14-20-17-10-8-15(9-11-17)7-4-12-19-18(22)23-13-16-5-2-1-3-6-16/h1-11H,12-13H2,(H,19,22)
InChIKeyYWCHVSDEFCJHSE-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.59
Rot. Bonds6

About benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate (PubChem CID 169471719) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
PubChem CID169471719
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namebenzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
SMILESO=C=Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c21-14-20-17-10-8-15(9-11-17)7-4-12-19-18(22)23-13-16-5-2-1-3-6-16/h1-11H,12-13H2,(H,19,22)
InChIKeyYWCHVSDEFCJHSE-UHFFFAOYSA-N
XLogP3.59
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-[4-(2-methoxyphenyl)phenyl]prop-2-enyl]carbamate
CID 169472783

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate (CID 169471719) is benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate is O=C=Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate?
The InChIKey is YWCHVSDEFCJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-14-20-17-10-8-15(9-11-17)7-4-12-19-18(22)23-13-16-5-2-1-3-6-16/h1-11H,12-13H2,(H,19,22).
What are the key properties of benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate has a molecular weight of 308.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).