isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene

C26H32N4O4 — CID 161075384

IUPACisocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
SMILESCC(C)(C)N=C=O.CC(C)(N=C=O)c1ccccc1.CCN=C=O.O=C=NCc1ccccc1
InChIInChI=1S/C10H11NO.C8H7NO.C5H9NO.C3H5NO/c1-10(2,11-8-12)9-6-4-3-5-7-9;10-7-9-6-8-4-2-1-3-5-8;1-5(2,3)6-4-7;1-2-4-3-5/h3-7H,1-2H3;1-5H,6H2;1-3H3;2H2,1H3
InChIKeyUFEVFXJBMCIWFI-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.24
Rot. Bonds5

About isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene

isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene (PubChem CID 161075384) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene.

Molecular Properties

Compound Nameisocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
PubChem CID161075384
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nameisocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
SMILESCC(C)(C)N=C=O.CC(C)(N=C=O)c1ccccc1.CCN=C=O.O=C=NCc1ccccc1
InChIInChI=1S/C10H11NO.C8H7NO.C5H9NO.C3H5NO/c1-10(2,11-8-12)9-6-4-3-5-7-9;10-7-9-6-8-4-2-1-3-5-8;1-5(2,3)6-4-7;1-2-4-3-5/h3-7H,1-2H3;1-5H,6H2;1-3H3;2H2,1H3
InChIKeyUFEVFXJBMCIWFI-UHFFFAOYSA-N
XLogP5.24
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene 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 isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene?
The IUPAC name of isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene (CID 161075384) is isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene.
What is the SMILES notation for isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene?
The canonical SMILES for isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene is CC(C)(C)N=C=O.CC(C)(N=C=O)c1ccccc1.CCN=C=O.O=C=NCc1ccccc1.
What is the InChIKey of isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene?
The InChIKey is UFEVFXJBMCIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C8H7NO.C5H9NO.C3H5NO/c1-10(2,11-8-12)9-6-4-3-5-7-9;10-7-9-6-8-4-2-1-3-5-8;1-5(2,3)6-4-7;1-2-4-3-5/h3-7H,1-2H3;1-5H,6H2;1-3H3;2H2,1H3.
What are the key properties of isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene?
isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene has a molecular weight of 464.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene is sourced from PubChem (CID 161075384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).