[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol

C20H20N2O4 — CID 87729354

IUPAC[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol
SMILESCC=COCCO.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C5H10O2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-7-5-3-6/h1-10H;2,4,6H,3,5H2,1H3
InChIKeyNCHLNCUIPLQCRB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.09
Rot. Bonds7

About [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol

[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol (PubChem CID 87729354) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol.

Molecular Properties

Compound Name[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol
PubChem CID87729354
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol
SMILESCC=COCCO.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C5H10O2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-7-5-3-6/h1-10H;2,4,6H,3,5H2,1H3
InChIKeyNCHLNCUIPLQCRB-UHFFFAOYSA-N
XLogP3.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
CID 88683427
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
2-[1-(2-hydroxyethoxy)-1-phenylethoxy]ethanol
CID 139725286
2-penta-1,3-dienoxyethanol
CID 172693400
2-[(2S)-2-phenylbut-3-yn-2-yl]oxyethanol
CID 97289363
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetic acid
CID 151085982

Frequently Asked Questions

What is the IUPAC name of [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol?
The IUPAC name of [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol (CID 87729354) is [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol.
What is the SMILES notation for [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol?
The canonical SMILES for [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol is CC=COCCO.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol?
The InChIKey is NCHLNCUIPLQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C5H10O2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-7-5-3-6/h1-10H;2,4,6H,3,5H2,1H3.
What are the key properties of [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol?
[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol has a molecular weight of 352.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol is sourced from PubChem (CID 87729354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).