[diisocyanato(phenyl)methyl]benzene;ethyl carbamate

C18H17N3O4 — CID 87839123

IUPAC[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
SMILESCCOC(N)=O.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h1-10H;2H2,1H3,(H2,4,5)
InChIKeySVHJEOLRVWOWBT-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.66
Rot. Bonds5

About [diisocyanato(phenyl)methyl]benzene;ethyl carbamate

[diisocyanato(phenyl)methyl]benzene;ethyl carbamate (PubChem CID 87839123) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [diisocyanato(phenyl)methyl]benzene;ethyl carbamate.

Molecular Properties

Compound Name[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
PubChem CID87839123
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
SMILESCCOC(N)=O.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h1-10H;2H2,1H3,(H2,4,5)
InChIKeySVHJEOLRVWOWBT-UHFFFAOYSA-N
XLogP2.66
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl carbamate;stilbene
CID 175156091
ethyl carbamate;2-phenylacetic acid
CID 153376104
[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol
CID 87729354
anthracene;ethyl carbamate
CID 174381530
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
ethyl carbamate;phthalic acid;prop-2-enoic acid
CID 172775257
carbonothioic O,S-acid;ethyl carbamate
CID 87891814
ethyl carbamate;propanoic acid
CID 158069728
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
ethyl carbamate
CID 161409576

Frequently Asked Questions

What is the IUPAC name of [diisocyanato(phenyl)methyl]benzene;ethyl carbamate?
The IUPAC name of [diisocyanato(phenyl)methyl]benzene;ethyl carbamate (CID 87839123) is [diisocyanato(phenyl)methyl]benzene;ethyl carbamate.
What is the SMILES notation for [diisocyanato(phenyl)methyl]benzene;ethyl carbamate?
The canonical SMILES for [diisocyanato(phenyl)methyl]benzene;ethyl carbamate is CCOC(N)=O.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [diisocyanato(phenyl)methyl]benzene;ethyl carbamate?
The InChIKey is SVHJEOLRVWOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h1-10H;2H2,1H3,(H2,4,5).
What are the key properties of [diisocyanato(phenyl)methyl]benzene;ethyl carbamate?
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate has a molecular weight of 339.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diisocyanato(phenyl)methyl]benzene;ethyl carbamate is sourced from PubChem (CID 87839123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).