benzene;ethanol;diisocyanate

C10H12N2O3-2 — CID 22675996

IUPACbenzene;ethanol;diisocyanate
SMILESCCO.[N-]=C=O.[N-]=C=O.c1ccccc1
InChIInChI=1S/C6H6.C2H6O.2CNO/c1-2-4-6-5-3-1;1-2-3;2*2-1-3/h1-6H;3H,2H2,1H3;;/q;;2*-1
InChIKeySUGBICMDCQXPPO-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.47
Rot. Bonds

About benzene;ethanol;diisocyanate

benzene;ethanol;diisocyanate (PubChem CID 22675996) has the molecular formula C10H12N2O3-2 and a molecular weight of 208.22 g/mol. Its IUPAC name is benzene;ethanol;diisocyanate.

Molecular Properties

Compound Namebenzene;ethanol;diisocyanate
PubChem CID22675996
Molecular FormulaC10H12N2O3-2
Molecular Weight208.22 g/mol
Exact Mass208.09
IUPAC Namebenzene;ethanol;diisocyanate
SMILESCCO.[N-]=C=O.[N-]=C=O.c1ccccc1
InChIInChI=1S/C6H6.C2H6O.2CNO/c1-2-4-6-5-3-1;1-2-3;2*2-1-3/h1-6H;3H,2H2,1H3;;/q;;2*-1
InChIKeySUGBICMDCQXPPO-UHFFFAOYSA-N
XLogP1.47
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethanol;diisocyanate?
The IUPAC name of benzene;ethanol;diisocyanate (CID 22675996) is benzene;ethanol;diisocyanate.
What is the SMILES notation for benzene;ethanol;diisocyanate?
The canonical SMILES for benzene;ethanol;diisocyanate is CCO.[N-]=C=O.[N-]=C=O.c1ccccc1.
What is the InChIKey of benzene;ethanol;diisocyanate?
The InChIKey is SUGBICMDCQXPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H6O.2CNO/c1-2-4-6-5-3-1;1-2-3;2*2-1-3/h1-6H;3H,2H2,1H3;;/q;;2*-1.
What are the key properties of benzene;ethanol;diisocyanate?
benzene;ethanol;diisocyanate has a molecular weight of 208.22 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethanol;diisocyanate is sourced from PubChem (CID 22675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).