2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol

C13H16N2O5 — CID 86733594

IUPAC2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCOCCO
InChIInChI=1S/C9H6N2O2.C4H10O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;5-1-3-7-4-2-6/h2-4H,1H3;5-6H,1-4H2
InChIKeyCCMKNYLYGDAFID-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.92
Rot. Bonds6

About 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol

2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol (PubChem CID 86733594) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
PubChem CID86733594
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCOCCO
InChIInChI=1S/C9H6N2O2.C4H10O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;5-1-3-7-4-2-6/h2-4H,1H3;5-6H,1-4H2
InChIKeyCCMKNYLYGDAFID-UHFFFAOYSA-N
XLogP0.92
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol (CID 86733594) is 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol is Cc1ccc(N=C=O)cc1N=C=O.OCCOCCO.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol?
The InChIKey is CCMKNYLYGDAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C4H10O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;5-1-3-7-4-2-6/h2-4H,1H3;5-6H,1-4H2.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol?
2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol has a molecular weight of 280.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 86733594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).